Chemical Reaction Rates for Systems with Spin-Orbit Coupling and an Odd Number of Electrons: Does Berry's Phase Lead to Meaningful Spin-Dependent Nuclear Dynamics for a Two State Crossing?

Abstract

Within the context of very simple avoided crossing, we investigate the investigate the effect of a complex diabatic coupling in determining spin-dependent rate constants and scattering states. We find that, if the molecular geometry is not linear and the Berry force is not zero, one can find significant spin polarization of the products. This study emphasizes that, when analyzing nonadiabatic reactions with spin orbit coupling (and a complex Hamiltonian), one must consider how Berry force affects nuclear motion -- at least in the context of gas phase reactions. Work is currently ongoing as far as extrapolating these conclusions to the condensed phase where interesting spin selection has been observed in recent years.

arXiv comment52 pages, 11 figures

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Cited by in corpus (11)

• A Chirality-Based Quantum Leap
• Electron Transfer and Spin-Orbit Coupling: How Strong are Berry Force Effects In and Out of Equilibrium in the Presence of Nuclear Friction?
• Modeling Spin-Dependent Nonadiabatic Dynamics with Electronic Degeneracy: A Phase-Space Surface-Hopping Method
• Representation and Conservation of Angular Momentum in the Born-Oppenheimer Theory of Polyatomic Molecules
• A Phase-Space Semiclassical Approach for Modeling Nonadiabatic Nuclear Dynamics with Electronic Spin
• Incorporating Berry Force Effects into The Fewest Switches Surface Hopping Algorithm: Intersystem Crossing and The Case of Electronic Degeneracy
• On the Meaning of Berry Force For Unrestricted Systems Treated With Mean-Field Electronic Structure
• The Effect of Duschinskii Rotations on Spin-Dependent Electron Transfer Dynamics
• The Parallel-Transported (Quasi)-Diabatic Basis
• A Quantum-Classical Liouville Formalism in a Preconditioned Basis and Its Connection with Phase-Space Surface Hopping
• Molecular conical intersections with odd electron number are realizations of the topological Yang monopole