Trajectory studies of collisional relaxation of highly excited CS 2 by H2, CO, HCl, CS2, and CH4

G. Lendvay, George C. Schatz

Research output: Contribution to journalArticle

43 Citations (Scopus)

Abstract

The collisional relaxation of vibrationally highly excited CS2 by thermal ensembles of H2, CO, HCl, CS2, and CH 4 is investigated theoretically using classical trajectory calculations with empirical potentials that include van der Waals and electrostatic interactions. The successive collisions method suggested by Bruehl and Schatz is shown to be an effective way to study energy transfer from vibrationally hot polyatomic molecules to molecules of a thermal bath. The average energy transferred per collision to H2 and CO matches experimental measurements within a factor of 2, while that to CH4 and CS2 matches experiment within a factor of 4. These differences are consistent with combined theoretical and experimental uncertainties. Energy transfer to HCl is, however, off by as much as a factor of 7, despite our use of a potential which is realistic at long range. The energy transferred is partitioned mostly to relative translation when the collider is H2 or CO and partly to rotation for CH4. The energy dependence of the energy transfer and the interrelations among energy-transfer moments, including 〈ΔEup〉, 〈ΔEdown〉, and 〈ΔE2〉, are also reported.

Original languageEnglish
Pages (from-to)4356-4365
Number of pages10
JournalThe Journal of Chemical Physics
Volume96
Issue number6
Publication statusPublished - 1992

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Carbon Monoxide
Energy transfer
energy transfer
Trajectories
trajectories
Molecules
collisions
Colliding beam accelerators
polyatomic molecules
Coulomb interactions
energy
baths
methylidyne
electrostatics
moments
molecules
Experiments
interactions
Hot Temperature

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Trajectory studies of collisional relaxation of highly excited CS 2 by H2, CO, HCl, CS2, and CH4. / Lendvay, G.; Schatz, George C.

In: The Journal of Chemical Physics, Vol. 96, No. 6, 1992, p. 4356-4365.

Research output: Contribution to journalArticle

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