Compensation of the electronic geometric phase by the nuclear part of the wave-function

Citation
R. Englman et M. Baer, Compensation of the electronic geometric phase by the nuclear part of the wave-function, J PHYS-COND, 11(4), 1999, pp. 1059-1067
Citations number
31
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
JOURNAL OF PHYSICS-CONDENSED MATTER
ISSN journal
09538984 → ACNP
Volume
11
Issue
4
Year of publication
1999
Pages
1059 - 1067
Database
ISI
SICI code
0953-8984(19990201)11:4<1059:COTEGP>2.0.ZU;2-B
Abstract
The nuclear equation in the Born-Oppenheimer scheme for electron-ion bound states is solved by a method that ensures that the nuclear part compensates for the geometrical (Berry) phase in the electronic part and that the tota l wave-function is single valued. The compensation occurs in a manner mat k eeps the energy of the state continuous even across a 'topological transiti on', i.e. for a change of parameters that removes the electronic degeneracy . The method ties the phase to the behaviour of the nuclear part near the c onical intersection of potential surfaces. The consistency of the method is illustrated by Gedankenexperiments in a non-symmetric Jahn-Teller situatio n and a spin-orbit coupled doublet.