Semiclassical Nonadiabatic Dynamics of NaFH with Quantum Trajectories

Author(s)

Sophya V. Garashchuk, University of South Carolina - ColumbiaFollow
Vitaly A. Rassolov, University of South Carolina - ColumbiaFollow

Document Type

Article

Abstract

The semiclassical quantum trajectory method is applied to a large-gap (∼1 eV) nonadiabatic system, NaFH van der Waals complex treated in two dimensions. Single surface quantum effects on the FH fragment including the quasibound state decay are described using the approximate quantum potential method. Trajectory dynamics unfolds on a superposition of the electronic potential energy surfaces weighted by the surface populations. Transfer of wavefunctions between the surfaces is described by means of the population amplitude prefactors. Approximate quantum trajectory dynamics gives qualitative agreement with exact results which improves in the semiclassical regime of reduced coupling strength.

Digital Object Identifier (DOI)

https://doi.org/10.1016/j.cplett.2007.08.061

Publication Info

Chemical Physics Letters, Volume 446, Issue 4-6, 2007, pages 395-400.

Rights

© Chemical Physics Letters 2007, Elsevier.

APA Citation

Garashchuk, S., & Rassolov, V. (2007). Semiclassical Nonadiabatic Dynamics of NaFH with Quantum Trajectories. Chemical Physics Letters, 446(4–6), 395. https://doi.org/10.1016/j.cplett.2007.08.061