Energy transfer processes in monochromatically excited iodine. IX. Classical trajectory and semiclassical calculations of vibrationally and rotationally inelastic cross sections

M. Rubinson, Bruce Garetz, J. I. Steinfeld

Research output: Contribution to journalArticle

Abstract

Classical trajectory calculations were carried out on the system in which I2 in the 3II3. Excited electronic state and certain specific vibrational and rotational levels interact with the inert gases as collision partners. The trajectory results duplicated the effective cross sections for vibrational and rotational energy transfer into specific channels, as well as the mass dependence of the total cross sections for vibrational and rotational energy transfer when a correction was made for quenching. A semiclassical model provided less accurate values for the vibrational deactivation probabilities, but at a considerable saving of computation time.

Original languageEnglish (US)
Pages (from-to)3082-3097
Number of pages16
JournalThe Journal of chemical physics
Volume60
Issue number8
StatePublished - 1974

Fingerprint

Iodine
Energy transfer
iodine
energy transfer
Trajectories
trajectories
Noble Gases
cross sections
Electronic states
deactivation
rare gases
Quenching
quenching
collisions
electronics

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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abstract = "Classical trajectory calculations were carried out on the system in which I2 in the 3II3. Excited electronic state and certain specific vibrational and rotational levels interact with the inert gases as collision partners. The trajectory results duplicated the effective cross sections for vibrational and rotational energy transfer into specific channels, as well as the mass dependence of the total cross sections for vibrational and rotational energy transfer when a correction was made for quenching. A semiclassical model provided less accurate values for the vibrational deactivation probabilities, but at a considerable saving of computation time.",
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AB - Classical trajectory calculations were carried out on the system in which I2 in the 3II3. Excited electronic state and certain specific vibrational and rotational levels interact with the inert gases as collision partners. The trajectory results duplicated the effective cross sections for vibrational and rotational energy transfer into specific channels, as well as the mass dependence of the total cross sections for vibrational and rotational energy transfer when a correction was made for quenching. A semiclassical model provided less accurate values for the vibrational deactivation probabilities, but at a considerable saving of computation time.

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