Stochastic theory of molecular collisions. II. Application to atom--vibrotor collisions. [Energy-conserving classical path model, Fokker-Planck equation coefficients]

Journal Article · Sat Jan 01 04:00:00 EST 1977 · J. Chem. Phys.; (United States)

OSTI ID:7240170

Augustin, S D; Rabitz, H

In this work stochastic theory is applied to the treatment of atom--vibrotor collisions. This is an extension of a previous paper which described molecular collisions by a Pauli master equation or a Fokker--Planck equation. In this framework an energy conserving classical path model is explored, and methods for solving the equations numerically are discussed. The coefficients of the Fokker--Planck equation are shown to be expressible as simple functions of the interaction potential. Estimates of the computational labor are also discussed. Finally as a followup on the initial work, numerical solutions of the master equation for the collinear vibrational excitation problem of Secrest and Johnson are presented in an Appendix. (AIP)

• Research Organization: Department of Chemistry, Princeton University, Princeton, New Jersey 08540
• OSTI ID: 7240170
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 66:1; 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
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITATION
EXCITED STATES
INTERATOMIC FORCES
MOLECULE COLLISIONS
STOCHASTIC PROCESSES
VIBRATIONAL STATES