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Week 25/2009: Quantum chemists acting as oracles

Clear skies in the molecular world, slightly cloudier around calculators. The idea of quantum chemistry is that the principles concerning the composition of substances are almost entirely known, although applying the principles to individual compounds does require huge computing capacity. The existence of several new chemical compounds can be forecast with computer software before starting to make those compounds.

In comparison to the calculations needed in quantum chemistry, it is ridiculously easy to calculate that the congress for experts in the field, arranged in Helsinki from 22 to 27 June, is the largest ever when it comes to the number of participating countries. A total of 682 people have enrolled from 57 countries.

Selecting Helsinki as the meeting location is no surprise. The local university's Department of Chemistry and the Centre of Excellence in Computational Molecular Science both have an excellent reputation globally. A team led by Professor Markku Räsänen produced the first known argon compounds in 2000.

"Right now, they have a new, significant molecule: fully xenonised water, about which a publication appeared recently. Also with regard to other operations, the University of Helsinki plays a very important part in the research of inert gases - if not the most important," says Professor Pekka Pyykkö, who led the Centre of Excellence in Molecular Science until the end of last year. (That's right: inert gases are precisely those odourless, tasteless and invisible gases which, according to textbooks, were not supposed to form molecules at all!)

Pyykkö himself is a pioneer in theoretical chemistry. Internationally, he is particularly known for introducing the theory of relativity into chemistry, especially into his own field of expertise, that is, heavy elements. The high nuclear charge of heavy elements accelerates electrons to almost the speed of light, which means that it is necessary to use the theory of relativity to make corrections to calculations.

"We also keep our eyes open in nano-technology. Dr Dage Sundholm, for example, has been developing a theory to explain how silicon particles emit light."

Other interesting research projects deal with the placement of magnetic atoms in a thin layer of graphite, as well as a recently synthesised new molecule that binds water.

"Using water in chemical synthesis may turn out to be highly useful," Pyykkö predicts.

The website of the 13th International Congress of Quantum Chemistry can be found at:
www.helsinki.fi/kemia/

If xenonised water is totally over your head, more information (in Finnish) can be found from the Luova online magazine for young people:
www.helsinki.fi/luova

Text: Kai Maksimainen
Picture: Veikko Somerpuro
Translation: AAC Noodi

www.helsinki.fi/digitalcommunications

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