Gauge theory and quasidiabatic states in molecular physics
- 1 December 1989
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 91 (11) , 7057-7062
- https://doi.org/10.1063/1.457323
Abstract
Following previous works [Moody et al., Phys. Rev. Lett. 5 6, 893 (1986) and Zygelman, Phys. Lett. A 1 2 5, 476 (1987)], we review in some detail the gauge theoretical form of the Born–Oppenheimer description of molecules. The derivative couplings which describe nonadiabatic effects play the role of gauge potentials. Applying the gauge theoretical formalism (well known in particle physics), we rederive a theorem concerning the nonexistence of strictly diabatic states. Further we propose the Lorentz gauge condition to define quasidiabatic states. We show that the recently proposed block diagonalization method to obtain quasidiabatic states leads automatically to the Lorentz gauge locally.Keywords
This publication has 15 references indexed in Scilit:
- Molecular Kramers degeneracy and non-Abelian adiabatic phase factorsPhysical Review Letters, 1987
- Induced gauge fields in a nongauged quantum systemPhysical Review Letters, 1987
- Realizations of Magnetic-Monopole Gauge Fields: Diatoms and Spin PrecessionPhysical Review Letters, 1986
- Appearance of Gauge Structure in Simple Dynamical SystemsPhysical Review Letters, 1984
- Quantal phase factors accompanying adiabatic changesProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1984
- Multimode Molecular Dynamics Beyond the Born‐Oppenheimer ApproximationAdvances in Chemical Physics, 1984
- The intersection of potential energy surfaces in polyatomic moleculesProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1975
- Integral Formalism for Gauge FieldsPhysical Review Letters, 1974
- Intersection of potential energy surfaces in polyatomic moleculesDiscussions of the Faraday Society, 1963
- The wave functions of electronically degenerate statesMolecular Physics, 1961