New semiclassical decoupling scheme for electronic transitions in molecular collisions: Application to vibrational-to-electronic energy transfer

Journal Article · Tue Jul 01 04:00:00 EDT 1980 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.439916· OSTI ID:5294670

Lee, H; Lam, K S; DeVries, P L; George, T F

A new semiclassical decoupling scheme (the trajectory-based decoupling scheme) is introduced in a computational study of vibrational-to-electronic energy transfer for a simple model system that simulates collinear atom--diatom collisions. The probability of energy transfer (P) is calculated quasiclassically using the new scheme as well as quantum mechanically as a function of the atomic electronic-energy separation (lambda), with overall good agreement between the two sets of results. Classical mechanics with the new decoupling scheme is found to be capable of predicting resonance behavior whereas an earlier decoupling scheme (the coordinate-based decoupling scheme) failed. Interference effects are not exhibited in P vs lambda results.

• Research Organization: Optical Sciences Center, University of Arizona, Tucson, Arizona 85721
• OSTI ID: 5294670
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 73:1; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
COLLISIONS
ELECTRONIC STRUCTURE
ENERGY LEVELS
ENERGY TRANSFER
ENERGY-LEVEL TRANSITIONS
EXCITED STATES
MOLECULE COLLISIONS
SEMICLASSICAL APPROXIMATION
VIBRATIONAL STATES