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Theoretical Studies on the Chemistry of Noble Gases

Date: 1.1.1997-31.12.1998
Code: 26711
Department: Åbo Akademi University / Faculty of Mathematics and Natural Sciences (MNF), Dept. of Physical Chemistry
Address: Porthansg. 3-5, FIN-20500 Åbo
Phone +358-2-2154 295
Fax +358-2-2154 706
E-mail mhotokka@abo.fi
Project leader: FD Matti Hotokka, Bitr.prof. (1.1.1997-31.12.1998)
Type of research: 0 (0=Within duty, 1=Ordered research, 2=Co-operation)
- basic research 100 %
Man months: Totally: 24 months
Keywords: kvantkemi, ädelgaser, teoretisk forskning, kvanttikemia, jalokaasut, teoreettinen tutkimus, ädelgas, kvantkemi, teoretisk kemi, noble gas, quantum chemistry, theoretical chemistry,

It has been recently observed that molecules deposited in noble gas matrix at low temperature can react with the noble gas atoms of the matrix and form new compounds.This method has great potential in synthetic chemistry.Also, the primary noble gas compounds are of great interest in basic research.The noble gas compounds can also be used as precursors in ensuing reactions to produce reagents that are not accessible by normal synthetic means.In order to see all the possibilities and effectively direct the experimental research one must have a deep understanding of the underlying mechanisms of the reactions.Theoretical calculations can give this understanding.Very advanced computational methods are needed for studies of these weakly bound systems with pronounced heavy-atom effects and relativistic contributions.

Publication(s)

21.3.1996 / 3.4.1997