ELFT HÍRADÓ

[lendvay <lendvay AT chemres.hu>]

Kedves Kollega!

Tisztelettel meghivjuk
        Prof. Micheal Baer (Soreq Nuclear Research Center, Israel)
eloadasara, melyet
 Molecular Fields:  A Theoretical Treatment of the Born-Oppenheimer 
Coupling Terms
cimmel tart
        2004. marcius 29-en 14:00-kor
a
        az MTA KKKI Igazgatosagi Tanacstermeben
        (1025 Budapest, Pusztaszeri ut 59-67).

Baer professzor a kemiai reakciok dinamikaja teruleten vegzett uttoro
szamitasokat, es a nem-adiabatikus folyamatok egyik legjobb szakertoje.

   Udvozlettel
             Lendvay Gyorgy

Abstract

In this lecture we suggest to consider the spatial distribution of the
Born-Oppenheimer non-adiabatic coupling terms as fields which are
created by sources, located at degeneracy points, and which can be
derived using the ordinary mathematical tools of field theory.
It is shown that the Curl-Divergence equations as formed within a given
Hilbert space (Chem. Phys. Lett. 35,112 (1975)) can be converted into
a set of inhomogeneous coupled Poisson equations which are solved for
a given set of boundary conditions. The method is applied to the 
three-state
Hilbert subspace of the H3 system. The numerical results are compared with
ab-initio calculations (formed by MOLPRO) for which a very encouraging
fit is found.