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Molecular spectroscopy and theoretical chemistry

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Laboratory of Physical Chemistry
Department of Chemistry
A.I. Virtasen aukio 1
(P.O. BOX 55)
FI-00014 University of Helsinki
Finland

Group leader
Prof. Lauri Halonen, D.Sc.
Phone: +358(0)2941 50280
email: lauri.halonen helsinki.fi
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Publications by the members of the research group since 1993


1993  1994  1995 1996  1997  1998 1999  2000  2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016

PhD theses
    1993
     

    M. Halonen, L. Halonen, H. Bürger and P. Moritz,


    Approaching the local mode limit: the second stretching overtone band system of SbH3 near 5500 cm-1,
    Chem. Phys. Letters 203, 157-163 (1993).
     

    M. Halonen, L. Halonen and H. Bürger,


    The second stretching overtone band system of 116SnH4 at 5539 cm-1: how close to the local mode limit?
    Chem. Phys. Letters 205, 380-386 (1993).
     

    H. Najib, N. Ben Sari-Zizi, H. Bürger, A. Rahner and L. Halonen,


    High-resolution FTIR investigation of PF3 in the 300-550 cm-1 region: the ground, v2 = 1, and v4 = 1 states,
    J. Mol. Spectrosc. 159, 249-258 (1993).
    [Abstract]
     

    K. Burczyk, H. Bürger and L. Halonen,


    The n4 / n2 + n5 infrared band of F35ClO3 near 1300 cm-1 studied by high-resolution FT spectroscopy,
    J. Mol. Spectrosc. 159, 265-273 (1993).
    [Abstract]
     

    X. Zhan, O. Vaittinen and L. Halonen,


    High-resolution photoacoustic study of acetylene between 11500 and 11900 cm-1 using a titanium:sapphire ring laser,
    J. Mol. Spectrosc. 160, 172-180 (1993).
    [Abstract]
     

    X. Zhan and L. Halonen,


    High-resolution photoacoustic study of then1 + n3 band system of acetylene with a titanium:sapphire ring laser,
    J. Mol. Spectrosc. 160, 464-470 (1993).
    [Abstract]
     

    O. Vaittinen, M. Saarinen, L. Halonen and I. M. Mills,


    High resolution photoacoustic overtone spectroscopy of monofluoroacetylene, HCCF, with a titanium:sapphire ring laser,
    J. Chem. Phys. 99, 3277-3287 (1993).
    [Abstract], Full Text: [PDF]
     

    J. Nieminen, E. Kauppi, J. Lundell and H. Kunttu,


    Potential energy surface and vibrational analysis along the stretching vibrations of XeHXe+ ion,
    J. Chem. Phys. 98, 8698-8703 (1993).
    [Abstract], Full Text: [PDF]

    1994
     

    J. Lummila, L. Halonen, P. T. Lang, W. Schatz, K. F. Renk and M. Koivusaari,


    Interpretation of new 13CD3F submillimeter-wave laser lines using high resolution infrared spectroscopy,
    J. Chem. Phys.100, 877-890 (1994).
    [Abstract], Full Text: [PDF]
     

    M. Saarinen, L. Halonen and O. Polanz,


    High resolution photoacoustic overtone spectrum of monochloroacetylene using a titanium:sapphire ring laser spectrometer,
    Chem. Phys. Letters 219, 181-186 (1994).
     

    O. Vaittinen, L. Halonen, H. Bürger and O. Polanz,


    Vibration-rotation interactions in in bending and CBr stretching fundamental band systems n3, n4 and n5 of monobromoacetylene,
    J. Mol. Spectrosc. 167, 55-70 (1994).
    [Abstract]
     

    T. Lukka and L. Halonen,


    Molecular rotations and local modes,
    J. Chem. Phys. 101, 8380-8390 (1994).
    [Abstract], Full Text: [PDF]
     

    J. Nieminen and E. Kauppi,


    Potential energy surface and vibrational analysis along the stretching vibrations of the ArHAr+ ion,
    Chem. Phys. Letters 217, 31-35 (1994).
     

    E. Kauppi,


    Improvements in a curvilinear internal coordinate model for the CH stretching and bending vibrations in trihalomethanes,
    J. Mol. Spectrosc. 167, 314-322 (1994).
    [Abstract]
     

    M. Halonen and X. Zhan,


    A spherical top or a symmetric top? A photoacoustic titanium:sapphire ring laser spectrum of the sixth stretching vibrational overtone band system of 116SnH4,
    J. Chem. Phys.101, 950-958 (1994).
    [Abstract]
     

    M. Halonen,


    High resolution FTIR study of the n2 band system of monobromoacetylene,
    J. Mol. Spectrosc. 167, 225-230 (1994).
    [Abstract]
     

    E. Kauppi,


    Effects of X3 frame on the CH chromophore in CHX3 type molecules: harmonic coupling in curvilinear internal coordinate approach,
    J. Chem. Phys. 101, 6470-6474 (1994).
    [Abstract], Full Text: [PDF]
     

    E. Kauppi,


    New stretching vibrational basis functions for vibrational variational calculations in curvilinear internal coordinates,
    Chem. Phys. Letters 229, 661-666 (1994).

    1995
     

    X. Zhan, M. Halonen, L. Halonen, H. Bürger and O. Polanz,


    Rotations and local modes in stannane, 116SnH4: Photoacoustic overtone spectra with a titanium:sapphire ring laser,
    J. Chem. Phys.102, 3911-3918 (1995).
    [Abstract], Full Text: [PDF]
     

    T. Lukka, E. Kauppi and L. Halonen,


    Fermi resonances and local modes in pyramidal XH3 molecules: An application to arsine (AsH3) overtone spectra,
    J. Chem. Phys. 102, 5200-5206 (1995).
    [Abstract], Full Text: [PDF]
     

    O. Vaittinen, T. Lukka, L. Halonen, H. Bürger and O. Polanz,


    High resolution vibration-rotation FTIR spectrum of the 2n4, n1, 2n1 and 3n1 bands of HCCBr,
    J. Mol. Spectrosc. 172, 503-519 (1995).
    [Abstract]
     

    E. Kauppi and L. Halonen,


    Five-dimensional local mode-Fermi resonance model for overtone spectra of ammonia,
    J. Chem. Phys. 103, 6861 - 6872 (1995).
    [Abstract], Full Text: [PDF]
     

    T. Lukka,


    A simple method for the derivation of exact quantum mechanical vibration-rotation Hamiltonians in terms of internal coordinates,
    J. Chem. Phys. 102, 3945-3955 (1995).
    [Abstract], Full Text: [PDF]
     

    O. Vaittinen,


    High resolution photoacoustic spectrum of the 4n1 band system of monobromoacetylene,
    Chem. Phys. Letters 238, 319-326 (1995).
     

    T. J. Lukka and E. Kauppi,


    Seminumerical contact transformations: From internal coordinate rovibrational Hamiltonian to effective rotational Hamiltonians. Framework of the method,
    J. Chem. Phys. 103, 6586-6596 (1995).
    [Abstract], Full Text: [PDF]

    1996
     

    H. Bürger and L. Halonen,


    FTIR study of the second stretching vibrational overtone system of H370GeD: Example of an almost asymmetric rotor band,
    Mol. Phys. 87, 227-237 (1996).
    [Abstract], Full Text: [PDF]
     

    J. Lummila, T. Lukka, L. Halonen, H. Bürger and O. Polanz,


    Fermi resonances and local modes in stibine, SbH3. A Fourier interferometric and laser photoacoustic study of the overtone spectrum,
    J. Chem. Phys.104, 488-498 (1996).
    [Abstract], Full Text: [PDF]
     

    J. Lummila, L. Halonen, I. Merke and J. Demaison,


    Combined analysis of the rotational and infrared spectra of four fundamentals n2(A1), n3 (A1),n5 (E) and n6 (E) in 12CD3F and 13CD3F,
    J. Mol. Spectrosc. 179, 125-136 (1996).
    [Abstract], Full Text: [PDF]
     

    H. Bürger, J. Demaison, P. Drean, C. Gerke, L. Halonen, H. Harder, H. Mäder, J. Radtke and H. Ruland,


    Microwave, submillimeter-wave and high resolution FTIR spectra of AsF3 in the n2 and n4 states,
    J. Mol. Spectrosc. 180, 85-99 (1996).
    [Abstract], Full Text: [PDF]

    1997
     

    H. Bürger, H. Ruland and L. Halonen,


    High resolution FTIR study of the first GeH Stretching overtone band of H370GeD,
    J. Mol. Spectrosc. 182, 195-204 (1997).
    [Abstract], Full Text: [PDF]
     

    L. Halonen,


    Internal coordinate Hamiltonian model for Fermi resonances and local modes in methane,
    J. Chem. Phys.106, 831-845 (1997).
    [Abstract], Full Text: [PDF]
     

    L. Halonen,


    Theoretical study of overtone spectroscopy and dynamics of methanol,
    J. Chem. Phys. 106, 7931-7945 (1997).
    [Abstract], Full Text: [PDF]
     

    H. Bürger, A. Campargue, L. Halonen and H. Ruland,


    Rotational analysis of the v = 6, 7 and 8 GeH stretching overtone bands of H370GeD,
    J. Mol. Spectrosc. 183, 99-106 (1997).
    [Abstract], Full Text: [PDF]
     

    P. Jungner and L. Halonen,


    Laser induced vibration-rotation fluorescence and infrared forbidden transitions in acetylene,
    J. Chem. Phys. 107, 1680-1682 (1997).
    [Abstract], Full Text: [PDF]
     

    J. M. Flaud, Ph. Arcas, H. Bürger, P. Polanz, and L. Halonen,


    High resolution study of the n2and 2n1, n1 + n3 and 2n3 bands of hydrogen telluride: determination of equilibrium rotational constants and structure,
    J. Mol. Spectrosc. 183, 310-335 (1997).
    [Abstract], Full Text: [PDF]
     

    O. Vaittinen, L. Biennier, A. Campargue, J.-M. Flaud and L. Halonen,


    Local mode effects on the high resolution overtone spectrum of H2S around 12500 cm-1,
    J. Mol. Spectrosc. 184, 288-299 (1997).
    [Abstract], Full Text: [PDF]
     

    J. Lummila, O. Vaittinen, P. Jungner, L. Halonen and A.-M. Tolonen,


    High resolution FTIR and photoacoustic overtone spectrum of HCCI,
    J. Mol. Spectrosc., 185, 296-303 (1997).
    [Abstract], Full Text: [PDF]

    1998
     

    H. Bürger, W. Jerzembeck, H. Ruland and L. Halonen,


    High resolution FTIR study of the n5bands of HSiD3 and H120SnD3,
    J. Mol. Spectrosc., 189, 8-15 (1998).
    [Abstract], Full Text: [PDF]
     

    L. Halonen,


    Local mode vibrations in polyatomic molecules,
    Adv. Chem. Phys. 104, 41-179 (1998).
     

    O. Vaittinen, M. Hämäläinen, P. Jungner, K. Pulkkinen, L. Halonen, H. Bürger and O. Polanz,


    High resolution photoacoustic overtone spectrum of monobromoacetylene, HCCBr, above 11600 cm-1,
    J. Mol. Spectrosc. 187, 193-199 (1998).
    [Abstract], Full Text: [PDF]
     

    M. Halonen, L. Halonen, H. Bürger and W. Jerzembeck,


    Vibrational Energy Localization in the stretching vibrational (1000A1/F2), (2000A1/F2) and (3000A1/F2) band systems of 120SnD4,
    J. Chem. Phys. 108, 9285-9290 (1998).
    [Abstract], Full Text: [PDF]
     

    M. Halonen, L. Halonen, A. Callegari and K. K. Lehmann,


    Molecular beam infrared spectrum of nitromethane in the region of the first C-H stretching overtone,
    J. Phys. Chem. A 102, 9124-9128 (1998).
    [Abstract], Full Text: [PDF]

    1999
     

    M. Saarinen, D. Permogorov and L. Halonen,


    Collision-induced vibration-rotation fluorescence spectra and rovibrational symmetry changes in acetylene,
    J. Chem. Phys. 110, 1424-1428 (1999).
    [Abstract], Full Text: [PDF]
     

    R. Brotherus, O. Vaittinen, L. Halonen, H. Bürger and O. Polanz,


    High resolution infrared spectrum of n5, n4, n3, n4+n5, and 2n4band systems of deuterobromoacetylene,
    J. Mol. Spectrosc. 193, 137-149 (1999).
    [Abstract], Full Text: [PDF]
     

    E. Venuti, L. Halonen and R. G. Della Valle,


    High dimensional anharmonic potential energy surfaces: the case of methane,
    J. Chem. Phys. 110, 7339-7347 (1999).
    [Abstract], Full Text: [PDF]
     

    R. G. Della Valle, L. Halonen and E. Venuti,


    Molecular anharmonicity - A computer aided treatment,
    J. Comp. Chem., 20, 1716-1730 (1999).
    [Abstract], Full Text: [PDF]
     

    V. Hänninen, M. Horn and L. Halonen,


    Torsional motion and vibrational overtone spectroscopy of methanol,
    J. Chem. Phys. 111, 3018-3026 (1999).
    [Abstract], Full Text: [PDF]
     

    R. Brotherus,


    Infia - program for rotational analysis of linear molecule spectra,
    J. Comp. Chem. 20, 610-622(1999)
    [Abstract], Full Text: [PDF]

    2000
     

    J. Pesonen,


    Vibrational coordinates and their gradients -A geometric algebra approach,
    J. Chem. Phys. 112, 3121-3132 (2000).
    [Abstract], Full Text: [PDF]
     

    H. Bürger, H. Ruland and L. Halonen,


    The near degeneraten3 and n6 states of HSiD3 revealing D(k-l)=0,±3, and ±6 interactions
    J. Mol. Spectrosc. 202(1), 44-52 (2000).
    [Abstract], Full Text: [PDF]
     

    M. Nela, D. Permogorov, A. Miani, and L. Halonen,


    Vibration-rotation fluorescence spectra of water in the ground electronic state,
    J. Chem. Phys. 113(5), 1795-1801 (2000).
    [Abstract], Full Text: [PDF]
     

    L. Halonen,


    Highly excited states and local modes in 'Computational Molecular Spectroscopy',
    P. Jensen and P. R. Bunker, editors, John Wiley, invited article, (2000).
     

    A. Miani, V. Hänninen, M. Horn, L. Halonen,


    The anharmonic force field of methanol,
    Mol. Phys. 98(21), 1737, (2000).
    [Abstract], Full Text: [PDF]
    Supplementary material: [LaTex], [PDF]

    2001
     

    H. Burger, M. Lecoutre, T.R. Huet, J. Breidung, W. Thiel, V. Hänninen, and L. Halonen


    The (n 0 0), n = 3, 4, and 6, local mode states of H3SiD. Fourier transform infrared and laser photoacoustic spectra and ab initio calculations of spectroscopic parameters,
    J. Chem. Phys., 114(20), 8844, (2001).
    [Abstract], Full Text: [PDF]
     

    J. Pesonen


    Vibration-rotation kinetic energy operators: A geometric algebra approach,
    J. Chem. Phys., 114(24), 10598, (2001).
    [Abstract], Full Text: [PDF]
     

    J. Pesonen, A. Miani, and L. Halonen,


    New inversion coordinate for ammonia. Application to a CCSD(T) bidimensional potential energy surface,
    J. Chem. Phys., 115(3), 1243, (2001).
    [Abstract], Full Text: [PDF]
     

    S. Yang, L. Halonen, and A. Campargue,


    Refined local mode analysis of the stretching vibrational levels of C2D2,
    Mol. Phys. 99(15), 1303-1309, (2001).
    [Abstract], Full Text:  [PDF]
     

    J. Pesonen,


    Gradients of Vibrational coordinates from the variation of coordinates along the path of a particle,
    J. Chem. Phys. 115(9), 4402-4403, (2001).
     [Abstract], Full Text:  [PDF]
     

    T. Rajamäki, A. Miani, J. Pesonen, and L. Halonen,


    Bidimensional vibrational Hamiltonian for asymmetric ammonia-like pyramidal molecules: application to the calculation of the inversion spectrum of NH2D and NHD2,
    Chem. Phys. Lett. 345(1-2), 207-211, (2001).
    [Abstract], Full Text:  [PDF]
     

    L. Halonen, S. L. Bernasek, and D. J. Nesbitt,


    Reactivity of vibrationally excited methane on nickel surfaces,
    J. Chem. Phys. 115(12), 5611-5619, (2001).
     [Abstract], Full Text:  [PDF]
     

    M. Metsälä, S. Yang, O. Vaittinen, D. Permogorov, and L. Halonen,


    High-resolution cavity ring-down study of acetylene between 12260 and 12380 cm-1,
    Chem. Phys. Lett. 346(5-6), 373-378, (2001).
    [Abstract], Full Text:  [PDF]
     

    2002

    M. Nela, K. Niskanen, O. Vaittinen, L. Halonen, H. Bürger, and O. Polanz


    High-resolution infrared and laser photoacoustic spectroscopy of monochloroacetylene,
    Mol. Phys. 100(5), 655-665, (2002).
    [Abstract], Full Text:  [PDF]
     

    J. Pesonen, and L. Halonen,


    Volume-elements of integration: A geometric algebra approach,
    J. Chem. Phys. 116(5), 1825-2833, (2002).
     [Abstract], Full Text:  [PDF]
     

    M. Metsälä, M. Nela, S. Yang, O. Vaittinen, and L. Halonen


    Laser-induced dispersed vibration-rotation fluorescence: a new technique to study molecular states,
    Vib. Spectrosc. 29, 155-161, (2002).
     [Abstract], Full Text:  [PDF]
     

    A. Miani, A. Beddoni, J. Pesonen and L. Halonen,


    CCSD(T) inversion spectrum for H3O+,
    Chem. Phys. Lett. 363,52-56, (2002).
     [Abstract], Full Text:  [PDF]
     

    T. Rajamäki, A. Miani, J. Pesonen, L. Halonen,


    Six-dimensional variational calculations for vibrational energy levels of ammonia and its isotopomers,
    Chem. Phys. Lett. 363, 226-232, (2002).
     [Abstract], Full Text:  [PDF]
     

    J. Pesonen,


    Exact kinetic energy operators for polyatomic molecules: A geometric algebra approach,
    in Applications of geometric algebra in computer science and engineering,
    L. Dorst, C. Doran and J. Lasenby, eds., Birkhauser, Basel, p. 261-270, 2002.


    M. Metsälä, S. Yang, O. Vaittinen, and L. Halonen,


    Laser-induced dispersed vibration--rotation fluorescence of acetylene: Spectra of ortho and para forms and partial trapping of vibrational energy,
    J. Chem. Phys. 117, 8686-8693, (2002).
     [Abstract], Full Text:  [PDF]
     

    T. Lantta, O. Vaittinen, M. Metsälä, and L. Halonen


    High Resolution Fourier Transform Infrared Spectrum of the n1+n3 Band of H13C12CH,
    J. Mol. Spectrosc. 216(2), 505-507 (2000).
     [Abstract], Full Text:  [PDF]
     

    2003

    J. Pesonen and L. Halonen,


    Recent advances in the theory of vibration-rotation Hamiltonians,
    Adv. Chem. Phys. 125, 269-349 (2003). Invited article.
     [Summary]

    M. Metsälä, O. Vaittinen, S. Yang, T. Lantta, W. Jerzembeck and L. Halonen,


    Computational resolution enhancement: Congested overtone spectrum of diacetylene,
    Mol. Phys. 101, 629-635 (2003).
     [Abstract], Full Text:  [PDF]
     

    T. Rajamäki, A. Miani and L. Halonen,


    Vibrational energy levels for symmetric and asymmetric isotopomers of ammonia with an exact kinetic energy operator and new potential energy surfaces,
    J. Chem. Phys. 118, 6358-6369 (2003).
     [Abstract], Full Text:  [PDF]
     

    T. Rajamäki, A. Miani and L. Halonen,


    Six-dimensional ab initio potential energy surfaces for H3O+ and NH3: Approaching the subwave number accuracy for the inversion splittings,
    J. Chem. Phys., 118, 10929-10938 (2003).
     [Abstract], Full Text:  [PDF]
     

    V. Hänninen and L. Halonen,


    Calculation of spectroscopic parameters and vibrational overtones of methanol,
    Mol. Phys., 101, 2907-2916 (2003).
     [Abstract], Full Text:  [PDF]
     

    2004

    M. Halonen, L. Halonen and D. J. Nesbitt,


    Structural issues in conjugated hydrocarbons: High-resolution infrared slit-jet spectroscopy of trans-1,3-butadiene,
    J. Phys. Chem. A, 108, 3367-3372 (2004).
     [Abstract], Full Text:  [PDF]
     

    W. D. Geppert, A. Eskola, R. Timonen and L. Halonen,


    Kinetics of the reaction of vinyl (C2H3) and propargyl (C3H3) radicals with NO2 in the temperature range 220 - 360 K,
    J. Phys. Chem. A, 108, 4232-4238 (2004).
     [Abstract], Full Text:  [PDF]
     

    W. Jerzembeck, H. Bürger, V. Hänninen and L. Halonen,


    First stretching overtone of BiH3: an extreme local-mode case for XH3-type molecular systems,
    J. Chem. Phys., 120, 5650-5656 (2004).
     [Abstract], Full Text:  [PDF]
     

    S. Yang, M. Metsälä, T. Lantta, P. Suero, R. Martinez, O. Vaittinen and L. Halonen,


    High-resolution Fourier-transform intra-cavity laser absorption study of H12C13CH and H13C13CH at around 12600 cm-1: A case of strong anharmonic resonances,
    Chem. Phys. Lett., 396, 213-218 (2004).
     [Abstract], Full Text:  [P DF]
     

    T. Rajamäki, J. Noga, P. Valiron and L. Halonen,


    Inversion levels of H3O+ as a probe for the basis set convergence in traditional and explicitly correlated coupled-cluster calculations,
    Mol. Phys., 102, 2259-2268 (2004).
     [Abstract], Full Text:  [HTML]

    T. Rajamäki, M. Kallay, J. Noga, P. Valiron and L. Halonen,


    High excitations in coupled-cluster series: Vibrational energy levels of ammonia,
    Mol. Phys., 102, 2297-2310 (2004).
     [Abstract], Full Text:  [HTML]

    2005

    T. Kurtén, M. Biczysko, T. Rajamäki, K. Laasonen and L. Halonen,


    Computational study of the adsorption energetics and vibrational wavenumbers of NH3 adsorbed on the Ni(111) surface,
    J. Phys. Chem. B, 109, 8954-8960 (2005).
     [Abstract], Full Text:  [PDF]
     

    A. J. Eskola, W. D. Geppert, M. P. Rissanen, R. S. Timonen and L. Halonen,


    Kinetics of the reaction of chlorinated methyl radicals (CH2Cl, CHCl2, and CCl3) with NO2 in the temperature range 220 - 360 K,
    J. Phys. Chem. B, 109, 5375-5381 (2005).
     [Abstract], Full Text:  [PDF]
     

    J. Pesonen


    Hamiltonians in oblique body-frame: A geometric algebra approach,
    J. Theor. Comp. Chem., 4, 1057-1074 (2005).
     [Abstract]

    2006

    J. Pesonen, T. Virtanen, A. Beddoni and L. Halonen


    Two-center harmonic oscillator integrals,
    Mol. Phys. 104, 83-94 (2006). In a special issue to honour Prof. M. S. Child.
     [Abstract], Full Text:  [HTML]

    O. Vaittinen, R. Z. Martinez, P. Suero, K. Isokoski and L. Halonen,


    Vibration-rotation Fourier transform infrared spectrum of the C-D and C-C stretching fundamental, nu1 and nu2, band systems of deuterated monobromoacetylene,
    J. Mol. Spectrosc. 236, 16-20 (2006).
     [Abstract], Full Text:  [PDF]
     

    R. Z. Martinez, M. Metsälä, O. Vaittinen, T. Lantta and L. Halonen,


    Laser-locked high-repetition-rate cavity ringdown spectrometer,
    J. Opt. Soc. Am. B, 23, 727-740 (2006).
     [Abstract], Full Text:  [PDF]
     

    M. Metsälä, J. Guss, O. Vaittinen, and L. Halonen


    High-repetition-rate cavity ringdown spectroscopy of vibrational overtones of H13C13H at around 12 600 cm-1
    Chem. Phys. Lett., 424, 7-11 (2006.)
     [Abstract], Full Text:  [Full text]


    M. Halonen and L. Halonen


    Abnormal inversion splitting in NH2D: Rotational analysis of the nu5 bending vibrational band system
    J. Phys. Chem. A, 110, 7554-7559 (2006).
     [Abstract], Full Text:  [PDF]
     

    2007

    J. Guss, M. Metsälä, M. Vainio, O. Vaittinen and L. Halonen


    Laser locked cavity ringdown spectroscopy of H13C13H near 13 000 cm-1,
    Mol. Phys. 105, 807-813 (2007). In a special issue to honour Prof. J. Brown.
     [Abstract], Full Text:  [HTML]  

    V. Hänninen and L. Halonen


    Simulation of inversion motion and N-H stretching overtone spectra of aniline,
    J. Chem. Phys. 126, 064309/1-064309/7 (2007).
     [Abstract], Full Text:  [PDF]
     

    E. Sälli, J.-P. Jalkanen, K. Laasonen and L. Halonen


    Computational study of adsorption and the vibrational properties of water on the Cu(110) surface,
    Mol. Phys. 105, 1271-1282 (2007). In a special issue to honour Prof. P. Rosmus.
     [Abstract], Full Text:  [HTML]  

    J.-P. Jalkanen, M. Halonen, D. Fernández-Torre, K. Laasonen and L. Halonen


    A computational study of the adsorption of small Ag and Au nanoclusters on graphite,
    J. Phys. Chem. A 111, 12317-1226 (2007). In a special issue to honour Prof. G. Scoles.
     [Abstract], Full Text:  [PDF]  

    2008

    J. Pesonen


    Kinetic energy operators in linearized internal coordinates,
    J. Chem. Phys. 128, 044319/1-044319/8 (2008).
     [Abstract], Full Text:  [PDF]

    T. Salmi, V. Hänninen, A. L. Garden, H. G. Kjaergaard, J. Tennyson and L. Halonen


    Calculation of the OH stretching vibrational overtone spectrum of the water dimer,
    J. Phys. Chem A, 112, 6305-6312 (2008).
     [Abstract], Full Text:  [PDF]

    M. Vainio, J. Peltola, S. Persijn, F. J. M. Harren and L. Halonen


    Singly resonant cw OPO with simple wavelength tuning,
    Opt. Express, 16, 11141-11146 (2008).
     [Abstract], Full Text:  [PDF]

    A. L. Garden, H. G. Kjaergaard and L. Halonen


    Calculated band profiles of the OH-stretching transitions in water dimer,
    J. Phys. Chem A, 112, 7439–7447 (2008).
     [Abstract], Full Text:  [PDF]

    2009

    M. Vainio, J. Peltola, S. Persijn, F. J. M. Harren and L. Halonen


    Thermal effects in singly resonant continuos wave parametric oscillators,
    Applied Phys. B, 94, 411-427 (2009).
     [Abstract], Full Text:  [PDF]

    D. Fernandez-Torre, O. Kupiainen, P. Pyykkö and L. Halonen


    Long-range interactions between polar molecules and metallic surfaces: a comparison of classical and density functional theory based models,
    Chem. Phys. Letters, 471, 239-243 (2009).
     [Abstract], Full Text:  [PDF]

    M. Vainio,M. Siltanen, J. Peltola and L. Halonen


    Continuous-wave optical parametric oscillator tuned by a diffraction grating,
    Opt. Express, 17, 7702-7707 (2009).
     [Abstract], Full Text:  [PDF]

    K. Stamyr, O. Vaittinen, J. Jaakola, J. Guss, M. Metsälä, G. Johanson and L. Halonen


    Background levels of HCN in human breath measured by infrared cavity ring down spectroscopy,
    Biomarkers, 14, 285-291 (2009).
     [Abstract], Full Text:  [PDF]

    V. Hänninen, T. Salmi and L. Halonen


    Acceptor tunneling motion and O-H stretching vibration overtones of the water dimer,
    J. Phys. Chem. A, 113, 7133-7137 (2009).
     [Abstract], Full Text:  [PDF]

    T. Salmi, H. G. Kjaergaard and L. Halonen


    Calculation of overtone O-H stretching bands and intensities of the water trimer,
    J. Phys. Chem. A, 113, 9124-9132 (2009).
     [Abstract], Full Text:  [PDF]

    2010

    T. Salmi, N. Runeberg, L. Halonen, J. R. Lane and H. G. Kjaergaard


    Computational Vibrational and Electronic Spectroscopy of the Water Nitric Oxide Complex,
    J. Phys. Chem. A, 114, 4835–4842 (2010).
     [Abstract], Full Text:  [PDF]

    E. Sälli, V. Hänninen and L. Halonen


    Variationally Calculated Vibrational Energy Levels of Ammonia Adsorbed on a Ni(111) Surface,
    J. Phys. Chem. C, 114, 4550–4556 (2010).
     [Abstract], Full Text:  [PDF]

    M. Vainio, M. Siltanen, T. Hieta, and L. Halonen


    Continuous-wave optical parametric oscillator based on a Bragg grating,
    Opt. Lett., 35, 1527-1529 (2010).
     [Abstract], Full Text:  [PDF]

    M. Siltanen, M. Vainio, and L. Halonen


    Pump-tunable continuous-wave singly resonant optical parametric oscillator from 2.5 to 4.4 micrometers,
    Opt. Express, 18, 14087-14092 (2010).
     [Abstract], Full Text:  [PDF]

    F. M. Schmidt, O. Vaittinen, M. Metsälä, P. Kraus and L. Halonen


    Direct detection of acetylene in air by continuous wave cavity ring-down spectroscopy ,
    Appl. Phys. B, 101, 671-682 (2010).
     [Abstract], Full Text:  [PDF]

    M. Metsälä, F. M. Schmidt, M. Skyttä, O. Vaittinen and L. Halonen


    Acetylene in breath: background levels and real-time eliminations kinetics after smoking,
    J. Breath Res., 4, 046003 (2010).
     [Abstract], Full Text:  [PDF]

    S. Riikonen, A. V. Krasheninnikov, and R. M. Nieminen


    Submonolayers of carbon on α-Fe facets: An ab initio study,
    Phys. Rev. B, 82, 125459 (2010).
     [Abstract], Full Text:  [PDF]

    2011

    M. Vainio, M. Siltanen, J. Peltola and L. Halonen


    Grating-cavity continuous-wave optical parametric oscillators for high-resolution mid-infrared spectroscopy,
    Appl. Opt., 50, A1-A10 (2011).
     [Abstract], Full Text:  [PDF]

    M. Vainio and L. Halonen


    Stable operation of a continuous-wave optical parametric oscillator near the signal-idler degeneracy,
    Opt. Lett., 36, 475-477 (2011).
     [Abstract], Full Text:  [PDF]

    V. Hänninen, M. Korpinen, Q. Ren, R. Hinde and L. Halonen


    An ab initio study of van der Waals potential energy parameters for silver clusters,
    J. Phys. Chem. A, 115, 2332-2339 (2011).
     [Abstract], Full Text:  [PDF]

    K. Marushkevich, M. Siltanen, M. Räsänen, L.Halonen, and L. Khriachtchev


    Identification of new dimers of formic acid: The use of a continuous-wave optical parametric oscillator in matrix isolation experiments,
    J. Phys. Chem. Lett., 2, 695–699 (2011).
     [Abstract], Full Text:  [PDF]

    F. M. Schmidt, M. Metsälä, O. Vaittinen, and L Halonen


    Background levels and diurnal variations of hydrogen cyanide in breath and emitted from skin ,
    J. Breath Res., 5, 046004 (2011).
     [Abstract], Full Text:  [PDF]

    S. Riikonen and L. Halonen


    α-iron facet with enhanced carbon mobility ,
    Phys. Rev. B, 83, 235423 (2011).
     [Abstract], Full Text:  [PDF]

    P. Zaleski-Ejgierd and P. Pyykkö


    Relativity and the mercury battery,
    Phys. Chem. Chem. Phys., 13, 16510-16512 (2011).
     [Abstract], Full Text:  [PDF]

    M. Siltanen, T. Leinonen and Lauri Halonen


    Decreased oscillation threshold of a continuous-wave OPO using a semiconductor gain mirror,
    Opt. Express, 19, 19675-19680 (2011).
     [Abstract], Full Text:  [PDF]

    A. L. Garden, L. Halonen and H. G. Kjaergaard


    Widening of the hydrogen bonded OH-stretching bands due to the wagging and OO-stretching modes in H2O-H2O,
    Chem. Phys. Lett., 513, 167-172 (2011).
     [Abstract], Full Text:  [PDF]

    E. Sälli, T. Salmi and L. Halonen


    Computational high-frequency overtone spectra of the water ammonia complex,
    J. Phys. Chem. A, 115, 11594–11605 (2011).
     [Abstract], Full Text:  [PDF]

    M. Vainio, M. Merimaa and L. Halonen


    Frequency-comb-referenced molecular spectroscopy in the mid-infrared region,
    Opt. Lett., 36, 4122-4124 (2011).
     [Abstract], Full Text:  [PDF]

    M. Vainio, C. Ozanam, V. Ulvila and Lauri Halonen


    Tuning and stability of a singly resonant continuous-wave optical parametric oscillator close to degeneracy,
    Opt. Express, 19, 22515–22527 (2011).
     [Abstract], Full Text:  [PDF]

    T. Hieta, M. Merimaa, M. Vainio, J. Seppä, and A. Lassila


    High-precision diode-laser-based temperature measurement for air refractive index compensation,
    Appl. Opt., 50, 5990-5998 (2011).
     [Abstract], Full text:  [PDF]

    M. Vainio, J. E. Bernard and L. Marmet


    Cavity-enhanced optical frequency doubler based on transmission-mode Hänsch–Couillaud locking,
    Appl. Phys. B, 104, 897-908 (2011).
     [Abstract], Full text:  [PDF]

    2012

    T. Salmi, V. Hänninen, A. L. Garden, H. G. Kjaergaard, J. Tennyson, and L. Halonen


    Correction to “Calculation of the O-H Stretching Vibrational Overtone Spectrum of the Water Dimer” ,
    J. Phys. Chem. A, 116, 796–797 (2012).
     [Abstract], Full text:  [PDF]

    L. Partanen, V. Hänninen and L. Halonen


    Ab Initio Structural and Vibrational Investigation of Sulfuric Acid Monohydrate,
    J. Phys. Chem. A, 116, 2867–2879 (2012).
     [Abstract], Full text:  [PDF]

    S. Riikonen, A. V. Krasheninnikov, L. Halonen and R. M. Nieminen


    The Role of Stable and Mobile Carbon Adspecies in Copper-Promoted Graphene Growth,
    J. Phys. Chem. C, 116, 5802–5809 (2012).
     [Abstract], Full text:  [PDF]

    E. J. G. Santos, S. Riikonen, D. Sánchez-Portal, and A. Ayuela


    Magnetism of Single Vacancies in Rippled Graphene,
    J. Phys. Chem. C, 116, 7602–7606 (2012).
     [Abstract], Full text:  [PDF]

    T. Salmi, E. Sälli, and L. Halonen


    A Nine-Dimensional Calculation of the Vibrational OH Stretching and HOH Bending Spectrum of the Water Trimer,
    J. Phys. Chem. A, 116, 5368−5374 (2012).
     [Abstract], Full text:  [PDF]

    J. Peltola, M. Vainio, V. Ulvila, M. Siltanen, M. Metsälä and L. Halonen


    Off-axis re-entrant cavity ring-down spectroscopy with a mid-infrared continuous-wave optical parametric oscillator ,
    Appl. Phys. B, 107, 839-847 (2012).
     [Abstract], Full text:  [PDF]

    E. Sälli, S. Martiskainen and L. Halonen


    Computational Study of the Vibrational Structure of the Ammonia Molecule Adsorbed on the fcc (111) Transition Metal Surfaces ,
    J. Phys. Chem. C, 116, 14960–14969 (2012).
     [Abstract], Full text:  [PDF]

    M. Vainio, M. Merimaa, L. Halonen and K. Vodopyanov


    Degenerate 1-GHz-repetition-rate femtosecond optical parametric oscillator,
    Opt. Lett., 37, 4561-4563 (2012).
     [Abstract], Full text:  [PDF]

    P. Parkkinen, S. Riikonen and L. Halonen


    Global minima of protonated water clusters ((H2O)20H+) revisited,
    J. Phys. Chem. A, 116, 10826-10835 (2012).
     [Abstract], Full text:  [PDF]

    R. Hatz, M. Korpinen, V. Hänninen and L. Halonen


    A characterization of the dispersion interactions and an ab initio study of van der Waals potential energy parameters for coinage metal clusters,
    J. Phys. Chem. A, 116, 11685−11693 (2012).
     [Abstract], Full text:  [PDF]

    2013

    F. M. Schmidt, O. Vaittinen, M. Metsälä, M. Lehto, C Forsblom, P-H Groop and L Halonen


    Ammonia in breath and emitted from skin ,
    J. Breath Res., 7, 017109 (2013).
     [Abstract], Full text:  [PDF]

    J. Peltola, M. Vainio, T. Hieta, J. Uotila, S. Sinisalo, M. Metsälä, M. Siltanen and L. Halonen


    High sensitivity trace gas detection by cantilever-enhanced photoacoustic spectroscopy using a mid-infrared continuous-wave optical parametric oscillator,
    Opt. Express, 21, 10240-10250 (2013).
     [Abstract], Full text:  [PDF]

    O. Vaittinen, F. Schmidt, M. Metsälä and L. Halonen


    Exhaled breath biomonitoring using laser spectroscopy,
    Curr. Anal. Chem., 9, 463-475 (2013).
     [Abstract]

    S. Riikonen, P. Parkkinen, L. Halonen and R. B. Gerber


    Ionization of nitric acid on crystalline ice: the role of defects and collective proton movement,
    J. Phys. Chem. Lett., 4, 1850−1855 (2013).
     [Abstract], Full text:  [PDF]

    M. Siltanen, M. Metsälä, M. Vainio and L. Halonen


    Experimental observation and analysis of the 3ν1 (Σg) stretching vibrational state of acetylene using continuous-wave infrared stimulated emission,
    J. Chem. Phys., 139, 054201 (2013).
     [Abstract], Full text:  [PDF]

    G. Murdachaew, M.-P. Gaigeot, L. Halonen, and R. B. Gerber,


    Dissociation of HCl into Ions on Wet Hydroxylated (0001) α‑Quartz ,
    J. Phys. Chem. Lett., 4, 3500−3507 (2013).
     [Abstract], Full text:  [PDF]

    P. Parkkinen, S. Riikonen, and L. Halonen,


    (H2O)20 Water Clusters at Finite Temperatures,
    J. Phys. Chem. A, 117, 9985−9998 (2013).
     [Abstract], Full text:  [PDF]

    L. Partanen, J. Pesonen, E. Sjöholm, and Lauri Halonen,


    A rotamer energy level study of sulfuric acid,
    J. Chem. Phys., 139, 144311 (2013).
     [Abstract], Full text:  [PDF]

    V. Ulvila, C. R. Phillips, L. Halonen, and M. Vainio


    Frequency comb generation by a continuous-wave-pumped optical parametric oscillator based on cascading quadratic nonlinearities ,
    Opt. Lett., 38, 4281-4284 (2013).
     [Abstract], Full text:  [PDF]

    J. Pesonen


    Constrained molecular vibration-rotation Hamiltonians: Contravariant metric tensor,
    J. Chem. Phys., 139, 144310 (2013).
     [Abstract], Full text:  [PDF]

    2014

    P. Parkkinen, S. Riikonen, and L. Halonen


    Configurational Entropy in Ice Nanosystems: Tools for Structure Generation and Screening,
    J. Chem. Theory Comput., 10, 1256-1264 (2014).
     [Abstract], Full text:  [PDF]

    J. Pesonen


    Eckart frame vibration-rotation Hamiltonians: Contravariant metric tensor ,
    J. Chem. Phys., 140, 074101 (2014).
     [Abstract], Full text:  [PDF]

    O. Vaittinen, M. Metsälä, S. Persijn, M. Vainio, and L. Halonen


    Adsorption of ammonia on treated stainless steel and polymer surfaces ,
    Appl. Phys. B, 115, 185-196 (2014).
     [Abstract], Full text:  [PDF]

    K. Mackeprang, H. G. Kjaergaard, T. Salmi, V. Hänninen, and L. Halonen


    The effect of large amplitude motions on the transition frequency redshift in hydrogen bonded complexes: A physical picture ,
    J. Chem. Phys., 140, 184309 (2014).
     [Abstract], Full text:  [PDF]

    V. Ulvila, C. R. Phillips, L. Halonen and M. Vainio


    High-power mid-infrared frequency comb from a continuous-wave-pumped bulk optical parametric oscillator ,
    Opt. Express, 22, 10535-10543 (2014).
     [Abstract], Full text:  [PDF]

    W. Chen, M Metsälä, O. Vaittinen and L. Halonen


    Hydrogen cyanide in the headspace of oral fluid and in mouth-exhaled breath ,
    J. Breath Res., 8, 027108 (2014).
     [Abstract], Full text:  [PDF]

    S. Riikonen. P. Parkkinen, L. Halonen and R. B. Gerber


    Ionization of acids on the quasi-liquid layer of ice ,
    J. Phys. Chem. A, 118, 5029-5037 (2014).
     [Abstract], Full text:  [PDF]

    R. Hatz, V. Hänninen, and L. Halonen


    Dispersion interactions in small zinc, cadmium, and mercury clusters ,
    J. Phys. Chem. A, 118, 5734-5740 (2014).
     [Abstract], Full text:  [PDF]

    W. Chen, M Metsälä, O. Vaittinen and L. Halonen


    The origin of mouth-exhaled ammonia ,
    J. Breath Res., 8, 036003 (2014).
     [Abstract], Full text:  [PDF]

    G. Murdachaew, M.-P. Gaigeot, L. Halonen and R. B. Gerber


    First and second deprotonation of H2SO4 on wet hydroxylated (0001) α-quartz,
    Phys. Chem. Chem. Phys., 16, 22287-22298 (2014).
     [Abstract], Full text:  [PDF]

    T. Fordell, A. E. Wallin, T. Lindvall, M. Vainio and M. Merimaa


    Frequency-comb-referenced tunable diode laser spectroscopy and laser stabilization applied to laser cooling ,
    Appl. Opt., 53, 7476-7482 (2014).
     [Abstract], Full text:  [PDF]

    P. Parkkinen, S. Riikonen, and L. Halonen


    Ice XI: Not That Ferroelectric,
    J. Phys. Chem. C, 118, 26264-26275 (2014).
     [Abstract], Full text:  [PDF]

    J. Peltola, M. Vainio, T. Fordell, T. Hieta, M. Merimaa, and L. Halonen


    Frequency-comb-referenced mid-infrared source for high-precision spectroscopy ,
    Opt. Express, 22, 32429-32439 (2014).
     [Abstract], Full text:  [PDF]

    R. Hatz, V. Hänninen, and L. Halonen


    Pair-Potential Approach to Accurate Dispersion Energies between Group 12 (Zn, Cd, Hg) Clusters,
    J. Phys. Chem. A, 118, 12274-12279 (2014).
     [Abstract], Full text:  [PDF]

    2015

    K. Mackeprang, V. Hänninen, L. Halonen and H. G. Kjaergaard


    The effect of large amplitude motions on the vibrational intensities in hydrogen bonded complexes,
    J. Chem. Phys., 142, 094304 (2015).
     [Abstract], Full text:  [PDF]

    J. Peltola, T. Hieta and M. Vainio


    Parts-per-trillion level detection of nitrogen dioxide by cantilever-enhanced photoacoustic spectroscopy,
    Opt. Lett., 40, 2933-2936 (2015).
     [Abstract], Full text:  [PDF]

    V. Ulvila, C. R. Phillips, L. Halonen and M. Vainio


    Spectral characterization of a frequency comb based on cascaded quadratic nonlinearities inside an optical parametric oscillator,
    Phys. Rev. A, 92, 033816 (2015).
     [Abstract], Full text:  [PDF]

    R. Hatz, M. Korpinen, V. Hänninen and L. Halonen


    Generalized intermolecular interaction tensor applied to long-range interactions in hydrogen and coinage metal (Cu, Ag, and Au) clusters,
    J. Phys. Chem. A, 119, 11729-11736 (2015).
     [Abstract], Full text:  [PDF]

    2016

    M. Vainio and L. Halonen


    Mid-infrared optical parametric oscillators and frequency combs for molecular spectroscopy,
    Phys.Chem.Chem.Phys., 18, 4266-4294(2016).
     [Abstract], Full text:  [PDF]

    W. Chen, K. Roslund, C. L. Fogarty, P. J. Pussinen, L. Halonen, P.-H. Groop, M. Metsälä and Markku Lehto


    Detection of hydrogen cyanide from oral anaerobes by cavity ring down spectroscopy,
    Sci. Rep., 6, 22577(2016).
     [Abstract], Full text:  [PDF]

    J. Karhu, J. Nauta, M. Vainio, M. Metsälä, S. Hoekstra and L. Halonen


    Double resonant absorption measurement of acetylene symmetric vibrational states probed with cavity ring down spectroscopy,
    J. Chem. Phys., 144, 244201(2016).
     [Abstract], Full text:  [PDF]

    W. Chen, S. Laiho, O Vaittinen, L Halonen, F. Ortiz, C. Forsblom, P.-H. Groop, M. Lehto and M. Metsälä


    Biochemical pathways of breath ammonia (NH3) generation in patients with end-stage renal disease undergoing hemodialysis,
    J. Breath Res., 10, 036011(2016).
     [Abstract], Full text:  [PDF]

    L. Partanen, G. Murdachaew, R. B. Gerber and L. Halonen


    Temperature and collision energy effects on dissociation of hydrochloric acid on water surfaces,
    Phys.Chem.Chem.Phys., 18, 13432-13442(2016).
     [Abstract], Full text:  [PDF]

    G. Murdachaew, G. M. Nathanson, R. B. Gerber and L. Halonen


    Deprotonation of formic acid in collision with liquid water surface studied by molecular dynamics and metadynamics simulations,
    Phys.Chem.Chem.Phys., 18, 29756 - 29770 (2016).
     [Abstract], Full text:  [PDF]


PhD theses by the members of the research group:

  1. Esa-Jukka Kauppi,
  2. Studies of overtone spectra and potential energy surfaces of some small polyatomic molecules,
    PhD thesis, University of Helsinki, Helsinki, Finland (1992).
     
  3. Xiaowei Zhan,
  4. High resolution photoacoustic titanium:sapphire/dye ring laser spectrometer and its application to acetylene overtone spectrum,
    PhD thesis, Annales Academiae Scientiarum Fennicae, series A 252, 1- 38 (1993).
     
  5. Marjo Halonen,
  6. Localisation of stretching vibrations in the symmetrical hydrides arsine, stibine, and stannane,
    PhD thesis, Annales Academiae Scientiarum Fennicae, series A 256, 1- 58 (1994).
     
  7. Tuomas Juhani Lukka,
  8. Some studies of molecular vibration and vibration-rotation Hamiltonians,
    PhD thesis, University of Helsinki, Helsinki, Finland (1995).
     
  9. Olavi Vaittinen,
  10. High resolution vibration-rotation spectra of HCCF and HCCBr,
    PhD thesis, University of Helsinki, Finland (1995).
     
  11. Juha Lummila,
  12. High resolution vibration-rotation-spectroscopy of stibine, deuterated methyl fluoride and iodoacetylene,
    PhD thesis, University of Helsinki, Finland (1997).

  13. Janne Pesonen,
  14. Application of geometric algebra to theoretical molecular spectroscopy
    PhD thesis, University of Helsinki, Finland (2001).

  15. Maria Nela,
  16. Laser spectroscopic studies of molecular overtones
    PhD thesis, University of Helsinki, Finland (2001).

  17. Timo Rajamäki,
  18. Vibrational energy levels of ammonia-type molecules from first principles calculations
    PhD thesis, University of Helsinki, Finland (2004).

  19. Vesa Hänninen,
  20. Theoretical and computational study of internal motions in some small molecules
    PhD thesis, University of Helsinki, Finland (2004).

  21. Markus Metsälä,
  22. Cavity-enhanced laser spectroscopic studies of vibrational overtones of acetylene
    PhD thesis, University of Helsinki, Finland (2006).

  23. Teemu Salmi,
  24. Computational Study of Some Hydrogen Bonded Complexes of Water
    PhD thesis, University of Helsinki, Finland (2012).

  25. Pauli Parkkinen,
  26. Computational Study of Proton Ordering in Ice and Icelike Systems
    PhD thesis, University of Helsinki, Finland (2014).

  27. Elina Sjöholm,
  28. Computational study of the vibrational energy levels of adsorbed and clustered water and ammonia molecules
    PhD thesis, University of Helsinki, Finland (2014).

  29. Jari Peltola,
  30. Trace gas detection and high-precision spectroscopy in the mid-infrared and visible wavelength region
    PhD thesis, University of Helsinki, Finland (2015).

  31. Wen Chen,
  32. Generation mechanisms of hydrogen cyanide and ammonia in human exhaled breath
    PhD thesis, University of Helsinki, Finland (2016).