Monte Carlo quasiclassical trajectory study of energy transfer in Ar+HF collisions
Quasiclassical trajectories on a pairwise-additive potential-energy surface have been used to compute state-to-state cross sections for energy transfer in Ar+HF. Interest is focused upon relaxation from high vibration-rotation states. Pure-rotational energy transfer in excited vibrational states, vibrational relaxation, and the effect of relative translational energy on the energy transfer were also investigated. Most of the calculations were carried out for 1.0 eV relative translational energy. Initial vibrational states v/sub i/ = 0, 2, 4, and 6 and initial rotational states J/sub i/ = 0, 10, 20, 30, and 40 were studied at this collision energy. The energy transfer for initial state v/sub i/ = 4, J/sub i/ = 20 was studied at the initial relative translational energies 0.2, 0.4, 0.6, 0.8, and 1.0 eV. For collisions of Ar with highly excited HF the dominant energy transfer is V-R. The energy transfer results in an increase in the rotational state for downward vibrational transitions and a decrease in rotational state for upward vibrational transitions. The results suggest that pure-rotational energy transfer for low levels of rotational energy (J/sub i/< or approx. =10), even in high vibrational states, should be accurately described by the rigid-rotor approximation. None of the energy transfer processes has a strong dependence on the initial relative translation energy, however, the influence is not negligible in all cases.
- Research Organization:
- University of California, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
- OSTI ID:
- 5198010
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 76:12; 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
ARGON
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
COLLISIONS
CROSS SECTIONS
ELEMENTS
ENERGY LEVELS
ENERGY TRANSFER
EXCITED STATES
FLUIDS
GASES
HYDROFLUORIC ACID
HYDROGEN COMPOUNDS
INORGANIC ACIDS
MOLECULE COLLISIONS
MONTE CARLO METHOD
NONMETALS
RARE GASES
ROTATIONAL STATES
VIBRATIONAL STATES