Using geometric phases to separate overall rotation and internal motions in classical and quantum molecular dynamics
Abstract
In 1959, Aharonov and Bohm pointed out that electrons could be affected by vector potentials without an external magnetic field. To make the wave functions in vector potentials single-valued, an ad hoc phase shift is required. This phase shift exemplifies a geometric phase (or Berry's phase). Similarly, Mead and Truhlar described an ad hoc phase shift required for nuclear wave functions describing three-body molecular dynamics in the Born-Oppenheimer approximation. In their ``molecular Aharonov-Bohm effect,'' Mead and Truhlar assumed decoupled overall rotation and internal motion and considered the effects of a conical intersection. Instead of neglecting coupled overall rotation and internal motion, now this coupling is used to create a frame with decoupled overall rotation and vanishing classical and quantum geometric phases. An extension of the classical dynamics describes the quantum dynamics of a three-body molecular system in the Born-Oppenheimer approximation. This theoretical approach agrees with observations of spectra of rare gas-diatomic molecule complexes and observations of triatomic photodissociation dynamics.
Travel support by a Douglas C. Basil Award from the University of Southern California Emeriti Center is gratefully acknowledged.- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- 2019
- Bibcode:
- 2019APS..MARL70364L