Inelastic scattering calculations in polyatomic systems using an ab initio intermolecular potential energy surface. II. Rotational energy transfer in CO/sub 2/--H/sub 2/ collisions
Results of quasiclassical trajectory studies of CO/sub 2/ (J/sub i/=0, 16, 30) --H/sub 2/ (J/sub i/=0, 2) collisions at E/sub tot/=0.1, 0.2 eV are reported in terms of state-to-state integral inelastic cross sections, first moments of energy transferred in excitation and de-excitation processes and C values which characterize the variation of the rotational suprisal with energy gap between initial and final states. The magnitude of the first moments are shown to increase with increasing translational energy T/sub i/ and with the initial rotational state J/sub i//sup CO//sub 2/. The value of C decreases with increasing T/sub i/. It is found to be strongly dependent upon J/sub i//sup CO//sub 2/ but depends only weakly upon J/sub i//sup H//sub 2/. Comparison of our results with those of Preston and Pack for the CO/sub 2/--He and CO/sub 2/--Ar systems reveals that although the qualitative dependence of sigma/sub -/, sigma/sub +/, sigma, <..delta..E/sub -/> and <..delta..E/sub +/> upon T/sub i/ and J/sub i//sup CO//sub 2/ is the same in all three systems, there are quantitative differences which reflect the atomic (molecular) size of He, H/sub 2/, and Ar. Furthermore, the suprisal parameter is distinctly different for all three collision partners (decreases in the order H/sub 2/, He, Ar) even when the ''linear sum rule'' holds, contrary to an earlier proposal by Procaccia and Levine that the surprisal parameter C would be independent of the nature of the collision partner.
- Research Organization:
- Department of Chemistry, Indian Institute of Technology, Kanpur-208016, India
- OSTI ID:
- 5484710
- Journal Information:
- J. Chem. Phys.; (United States), Vol. 72:5
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
CARBON DIOXIDE
MOLECULE-MOLECULE COLLISIONS
HYDROGEN
ENERGY TRANSFER
ROTATIONAL STATES
CARBON COMPOUNDS
CARBON OXIDES
CHALCOGENIDES
COLLISIONS
CRYOGENIC FLUIDS
ELEMENTS
ENERGY LEVELS
EXCITED STATES
FLUIDS
MOLECULE COLLISIONS
NONMETALS
OXIDES
OXYGEN COMPOUNDS
640304* - Atomic
Molecular & Chemical Physics- Collision Phenomena