Semiclassical Nonadiabatic Dynamics Based on Quantum Trajectories for the O(P-3,D-1)+H-2 System

Semiclassical Nonadiabatic Dynamics with Quantum Trajectories

Evaluation of the importance of spin-orbit couplings in the nonadiabatic quantum dynamics with quantum fidelity and with its efficient "on-the-fly" ab initio semiclassical approximation.

We propose to measure the importance of spin-orbit couplings (SOCs) in the nonadiabatic molecular quantum dynamics rigorously with quantum fidelity. To make the criterion practical, quantum fidelity is estimated efficiently with the multiple-surface dephasing representation (MSDR). The MSDR is a semiclassical method that includes nuclear quantum effects through interference of mixed quantum-cla...

Nonadiabatic photodissociation dynamics of ICN in the à continuum: A semiclassical initial value representation study

In this paper we investigate the nonadiabatic photodissociation dynamics of ICN in the à continuum, using a semiclassical initial value representation method which is able to describe electronically nonadiabatic processes through the quantization of the classical electron–nuclear model Hamiltonian of Meyer and Miller @J. Chem. Phys. 70, 3214 ~1979!#. We explore the capabilities of this semiclas...

Semiclassical description of nonadiabatic quantum dynamics: Application to the S1 –S2 conical intersection in pyrazine

A recently proposed semiclassical approach to the description of nonadiabatic quantum dynamics @G. Stock and M. Thoss, Phys. Rev. Lett. 78, 578 ~1997!, X. Sun and W. H. Miller, J. Chem. Phys. 106, 916 ~1997!# is applied to the S1 –S2 conical intersection in pyrazine. This semiclassical method is based on a transformation of discrete quantum variables to continuous variables, thereby bypassing t...

Restoring electronic coherence/decoherence for a trajectory-based nonadiabatic molecular dynamics

By utilizing the time-independent semiclassical phase integral, we obtained modified coupled time-dependent Schrödinger equations that restore coherences and induce decoherences within original simple trajectory-based nonadiabatic molecular dynamic algorithms. Nonadiabatic transition probabilities simulated from both Tully's fewest switches and semiclassical Ehrenfest algorithms follow exact qu...