Monte Carlo trajectory calculation of state-to-state cross sections for vibrational-rotational-translational energy transfer in Ar-H/sub 2/ collisions
- Los Alamos National Lab., NM
We have carried out quasiclassical trajectory calculations of the energy transfer cross sections for five initial states of H/sub 2/ ((v,j) = (0,6), (0,18), (2,18), (4,6), and (2,18)) in collisions with Ar at a fixed total energy of 1.0 eV (with respect to the energy of Ar + 2H). The first of these states has an internal excitation energy that is 7% of the dissociation energy D/sub 0/, and the other four states have internal excitation energies from 45 to 63% of D/sub 0/. The calculations are based on the most accurate available potential energy surface. The results are presented as tables of state-to-state cross sections and as contour maps of these cross sections as functions of the final quantum numbers. For the four highly excited initial states these maps show large changes of v and j, extensive vibrational-rotational energy transfer, and the population of 57-142 final states. The total vibrational-change cross sections for these states are 3.7 to 7.4 times larger than for the (0,6) state. No simple functional form gives a quantitative fit to all the pure-rotational-translational energy-transfer cross sections, and a quantitative fit to all the cross sections poses an even more severe theoretical challenge.
- OSTI ID:
- 6877950
- Journal Information:
- J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 86:5; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
400201 -- Chemical & Physicochemical Properties
640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ARGON
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
COLLISIONS
CROSS SECTIONS
DATA
EEV RANGE
ELEMENTS
ENERGY
ENERGY LEVELS
ENERGY RANGE
ENERGY TRANSFER
EQUATIONS
EXCITED STATES
EXPERIMENTAL DATA
FLUIDS
GASES
HYDROGEN
INFORMATION
MOLECULE COLLISIONS
MONTE CARLO METHOD
NONMETALS
NUMERICAL DATA
PARAMETRIC ANALYSIS
POTENTIAL ENERGY
QUANTUM NUMBERS
RARE GASES
ROTATIONAL STATES
STATISTICAL DATA
SURFACES
TRAJECTORIES
VIBRATIONAL STATES