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Title: Mixed quantum/classical calculations of total and differential elastic and rotationally inelastic scattering cross sections for light and heavy reduced masses in a broad range of collision energies

The mixed quantum/classical theory (MQCT) for rotationally inelastic scattering developed recently [A. Semenov and D. Babikov, J. Chem. Phys. 139, 174108 (2013)] is benchmarked against the full quantum calculations for two molecular systems: He + H{sub 2} and Na + N{sub 2}. This allows testing new method in the cases of light and reasonably heavy reduced masses, for small and large rotational quanta, in a broad range of collision energies and rotational excitations. The resultant collision cross sections vary through ten-orders of magnitude range of values. Both inelastic and elastic channels are considered, as well as differential (over scattering angle) cross sections. In many cases results of the mixed quantum/classical method are hard to distinguish from the full quantum results. In less favorable cases (light masses, larger quanta, and small collision energies) some deviations are observed but, even in the worst cases, they are within 25% or so. The method is computationally cheap and particularly accurate at higher energies, heavier masses, and larger densities of states. At these conditions MQCT represents a useful alternative to the standard full-quantum scattering theory.
Authors:
;  [1]
  1. Chemistry Department, Wehr Chemistry Building, Marquette University, Milwaukee, Wisconsin 53201-1881 (United States)
Publication Date:
OSTI Identifier:
22255236
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COLLISIONS; CROSS SECTIONS; DENSITY; EXCITATION; INELASTIC SCATTERING