Vibrational predissociation rates and final state distributions for He-ICl and He-I2 using a computationally simple method

Jeonghee Seong, Hosung Sun, Mark A Ratner, George C Schatz, R. B. Gerber

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Abstract

The vibrational predissociation rates of triatomic van der Waals complexes were investigated by a new, computationally simple method. The method is based on three approximations: (a) metastable vibrationally excited states of the complex are described by the vibrational self-consistent field (VSCF) approximation, (b) the coupling among the rotational states of the dissociating diatomic fragment is treated by the infinite order sudden (IOS) approximation, and (c) the vibrational transition that leads to dissociation is treated by the distorted wave Born approximation (DWBA). The predissociation rates, the product rotational state distributions, and the lifetimes of vibrationally excited states of He-ICl and He-I2 are all computed and are in reasonable agreement with other theoretical and/or experimental results. The suggested VSCF-DWBA-IOS scheme is found to be a very simple but efficient theoretical tool to investigate the dissociation dynamics of van der Waals complexes.

Original languageEnglish
Pages (from-to)9345-9352
Number of pages8
JournalJournal of Physical Chemistry A
Volume102
Issue number47
Publication statusPublished - Nov 19 1998

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Born approximation
Excited states
rotational states
self consistent fields
approximation
dissociation
excitation
fragments
life (durability)
products

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Vibrational predissociation rates and final state distributions for He-ICl and He-I2 using a computationally simple method. / Seong, Jeonghee; Sun, Hosung; Ratner, Mark A; Schatz, George C; Gerber, R. B.

In: Journal of Physical Chemistry A, Vol. 102, No. 47, 19.11.1998, p. 9345-9352.

Research output: Contribution to journalArticle

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