Cross-correlation trajectory study of vibrational relaxation of HF (v=1--7) by HF (v=0)
Results are presented for a three-dimensional quasiclassical trajectory study of the vibrational deactivation of vibrationally excited HF (v=1--7) by ground vibrational HF. A cross-correlation method of analysis is used to calculate probabilities and rate constants for V--V and V--RT transitions using trajectory results. Comparisons are made of calculated total deactivation rate constants (V--V plus V--RT) with experimental values. The V--RT dominates the relaxation for higher v states, and increases particularly rapidly with increasing v. Comparisons are made with recent classical-path calculations for this system, and in the use of Morse versus equivalent harmonic oscillator potentials.
- Research Organization:
- Department of Chemistry, University of Illinois, Urbana, Illinois 61801
- OSTI ID:
- 6781817
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 73:9; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
COLLISIONS
ENERGY LEVELS
ENERGY TRANSFER
EXCITED STATES
HYDROFLUORIC ACID
HYDROGEN COMPOUNDS
INORGANIC ACIDS
MOLECULE COLLISIONS
MOLECULE-MOLECULE COLLISIONS
RELAXATION
SEMICLASSICAL APPROXIMATION
THREE-DIMENSIONAL CALCULATIONS
TRAJECTORIES
VIBRATIONAL STATES