Collisions of polyatomic molecules with solid surfaces: A semiclassical stochastic trajectory approach
The semiclassical stochastic trajectory method is extended to the study of vibrational excitation and relaxation of polyatomic molecules in collisions with nonrigid solid surfaces. The technique involves a quantum-mechanical treatment of the molecular vibrational modes and a classical treatment of the translational and surface motion. Surface temperature effects are incorporated in the method through use of the generalized Langevin equation. The sudden approximation is used to treat the molecular rotational motion. Calculations of vibrational transition probabilities are reported for the collisions of CO/sub 2/ with a Pt(111) surface, and these probabilities, when relatively small, are found to be quite sensitive to surface temperature. The results are relevant to recent experiments on the excitation and relaxation of the vibrational modes of CO/sub 2/ in collisions with surfaces.
- Research Organization:
- University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, United Kingdom
- OSTI ID:
- 6235980
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 81:11; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
Molecular & Chemical Physics-- Beams & their Reactions
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
CARBON COMPOUNDS
CARBON DIOXIDE
CARBON OXIDES
CHALCOGENIDES
COLLISIONS
ELEMENTS
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITATION
EXCITED STATES
METALS
MOLECULE COLLISIONS
MOLECULES
OSCILLATION MODES
OXIDES
OXYGEN COMPOUNDS
PLATINUM
PLATINUM METALS
POLYATOMIC MOLECULES
RELAXATION
SEMICLASSICAL APPROXIMATION
SOLIDS
SURFACES
TRANSITION ELEMENTS
VIBRATIONAL STATES