Semiclassical Nonadiabatic Dynamics of NaFH with Quantum Trajectories
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.
Chemical Physics Letters, Volume 446, Issue 4-6, 2007, pages 395-400.
NOTICE: this is the author’s version of a work that was accepted for publication in . Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in PUBLICATION, [VOL446, ISSUE4-6, (2007)] DOI#10.1016/j.cplett.2007.08.061.