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Title: Rotationally inelastic collisions of LiH with He: Quasiclassical dynamics of atom-rigid rotor trajectories

Abstract

Rotationally inelastic cross sections for the LiH--He collision system are computed classically using a previously derived ab initio potential energy surface (D. M. Silver, J. Chem. Phys. 72, 6445 (1980)). The LiH is in its ground vibronic state and is initially taken to be in its j = 1 rotational state. The He is in its ground electronic state. The system is treated as an atom-rigid rotor interaction. The results are compared with previously computed cross sections derived from the same ab initio potential energy surface using the coupled states approximation for quantum mechanical scattering (E. F. Jendrek and M. H. Alexander, J. Chem. Phys. 72, 6452 (1980)). The theoretical total cross sections are averaged over a temperature distribution and are then compared with experimental measurements of corresponding cross sections for a rotationally resolved LiH beam ( j = 1) incident on a He gas target in thermal equilibrium at room temperature (P. J. Dagdigian and B. E. Wilcomb, J. Chem. Phys. 72, 6462 (1980)). The agreement between classical, quantum and experimental results is discussed.

Authors:
;
Publication Date:
Research Org.:
Theoretical Chemistry Institute, National Hellenic Research Foundation, Athens 501/1, Greece
OSTI Identifier:
6651784
Alternate Identifier(s):
OSTI ID: 6651784
Resource Type:
Journal Article
Resource Relation:
Journal Name: J. Chem. Phys.; (United States); Journal Volume: 81:4
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; HELIUM; ATOM-MOLECULE COLLISIONS; LITHIUM HYDRIDES; CROSS SECTIONS; ENERGY-LEVEL TRANSITIONS; ROTATIONAL STATES; ALKALI METAL COMPOUNDS; ATOM COLLISIONS; COLLISIONS; ELEMENTS; ENERGY LEVELS; EXCITED STATES; FLUIDS; GASES; HYDRIDES; HYDROGEN COMPOUNDS; LITHIUM COMPOUNDS; MOLECULE COLLISIONS; NONMETALS; RARE GASES 640304* -- Atomic, Molecular & Chemical Physics-- Collision Phenomena

Citation Formats

Metropoulos, A., and Silver, D.M.. Rotationally inelastic collisions of LiH with He: Quasiclassical dynamics of atom-rigid rotor trajectories. United States: N. p., 1984. Web. doi:10.1063/1.447894.
Metropoulos, A., & Silver, D.M.. Rotationally inelastic collisions of LiH with He: Quasiclassical dynamics of atom-rigid rotor trajectories. United States. doi:10.1063/1.447894.
Metropoulos, A., and Silver, D.M.. Wed . "Rotationally inelastic collisions of LiH with He: Quasiclassical dynamics of atom-rigid rotor trajectories". United States. doi:10.1063/1.447894.
@article{osti_6651784,
title = {Rotationally inelastic collisions of LiH with He: Quasiclassical dynamics of atom-rigid rotor trajectories},
author = {Metropoulos, A. and Silver, D.M.},
abstractNote = {Rotationally inelastic cross sections for the LiH--He collision system are computed classically using a previously derived ab initio potential energy surface (D. M. Silver, J. Chem. Phys. 72, 6445 (1980)). The LiH is in its ground vibronic state and is initially taken to be in its j = 1 rotational state. The He is in its ground electronic state. The system is treated as an atom-rigid rotor interaction. The results are compared with previously computed cross sections derived from the same ab initio potential energy surface using the coupled states approximation for quantum mechanical scattering (E. F. Jendrek and M. H. Alexander, J. Chem. Phys. 72, 6452 (1980)). The theoretical total cross sections are averaged over a temperature distribution and are then compared with experimental measurements of corresponding cross sections for a rotationally resolved LiH beam ( j = 1) incident on a He gas target in thermal equilibrium at room temperature (P. J. Dagdigian and B. E. Wilcomb, J. Chem. Phys. 72, 6462 (1980)). The agreement between classical, quantum and experimental results is discussed.},
doi = {10.1063/1.447894},
journal = {J. Chem. Phys.; (United States)},
number = ,
volume = 81:4,
place = {United States},
year = {Wed Aug 15 00:00:00 EDT 1984},
month = {Wed Aug 15 00:00:00 EDT 1984}
}