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

Journal Article · Sat Mar 01 04:00:00 EST 1980 · J. Chem. Phys.; (United States)

OSTI ID:5484710

Sathyamurthy, N; Raff, L M

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), Journal Name: J. Chem. Phys.; (United States) Vol. 72:5; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular &amp; Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
CARBON COMPOUNDS
CARBON DIOXIDE
CARBON OXIDES
CHALCOGENIDES
COLLISIONS
CRYOGENIC FLUIDS
ELEMENTS
ENERGY LEVELS
ENERGY TRANSFER
EXCITED STATES
FLUIDS
HYDROGEN
MOLECULE COLLISIONS
MOLECULE-MOLECULE COLLISIONS
NONMETALS
OXIDES
OXYGEN COMPOUNDS
ROTATIONAL STATES