Compensation of the electronic geometric phase by the nuclear part of the wave-function
- 1 January 1999
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 11 (4) , 1059-1067
- https://doi.org/10.1088/0953-8984/11/4/013
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 total wave-function is single valued. The compensation occurs in a manner that keeps the energy of the state continuous even across a `topological transition', 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 conical intersection of potential surfaces. The consistency of the method is illustrated by Gedankenexperiments in a non-symmetric Jahn-Teller situation and a spin-orbit coupled doublet.Keywords
This publication has 27 references indexed in Scilit:
- The Longuet-Higgins phase and charge transport in molecular ringsChemical Physics Letters, 1998
- Energies and derivative couplings in the vicinity of a conical intersection. II. CH2(2 3A″,3 3A″) and H2S(1 1A″,2 1A″), unexpected results in an ostensibly standard caseThe Journal of Chemical Physics, 1997
- A modified Born-Oppenheimer equation: application to conical intersections and other types of singularitiesChemical Physics Letters, 1997
- Diabolical conical intersectionsReviews of Modern Physics, 1996
- Berry geometric phase in oscillatory processesPhysics-Uspekhi, 1993
- A study of the diabatic electronic representation within the Born-Oppenheimer approximationMolecular Physics, 1992
- Topological phase in molecular bound states: Application to the E⊗e systemThe Journal of Chemical Physics, 1987
- Phase change during a cyclic quantum evolutionPhysical Review Letters, 1987
- Berry’s geometrical phase and the sequence of states in the Jahn-Teller effectPhysical Review Letters, 1987
- Quantal phase factors accompanying adiabatic changesProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1984