A field theoretical approach to calculate electronic Born-Oppenheimer coupling terms.
In this paper we suggest to consider the spatial distribution of the Born-Oppenheimer nonadiabatic 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 [M. Baer, 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 H(3) system. The numerical results are compared with ab initio calculations for which a very encouraging fit is found.
Vértesi
T
T
Department of Theoretical Physics, University of Debrecen, Debrecen, Hungary.
Vibók
A
A
Halász
G J
GJ
Baer
M
M