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[Fizinfo] Eloadas - on Born-Oppenheimer Coupling Terms

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  • From: lendvay <lendvay AT>
  • To: fizinfo AT
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  • Subject: [Fizinfo] Eloadas - on Born-Oppenheimer Coupling Terms
  • Date: Wed, 24 Mar 2004 11:58:32 +0100
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  • List-id: ELFT HÍRADÓ <>

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
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.

Lendvay Gyorgy


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.

  • [Fizinfo] Eloadas - on Born-Oppenheimer Coupling Terms, lendvay, 03/24/2004

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