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The structure and dynamics of the CS2 molecular ion

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Permanent URL	http://hdl.lib.byu.edu/1877/1404
Title	The structure and dynamics of the CS2 molecular ion
BYU Creator	Sohlberg, Karl Yibai, Chan
Keywords	CS2 molecular ion; molecular properties; CS+2; collisionally activated dissociation; RRKM; unimolecular decay rate
Description/Abstract	Several common elementary methods of computing molecular properties, prerequisite to molecular dynamics studies, are tested for their validity for CS+2. Judged sufficiently accurate, these methods are then used to aid in investigating the collisionally activated dissociation of CS+2 upon impact with xenon. Rice–Ramsperger–Kassel–Marcus (RRKM) unimolecular decay rate calculations are presented and compared to experimental studies employing collisional activation. RRKM theory is shown to reproduce the experimental results for collision energies near threshold. When corrected for vibrational anharmonicity, the RRKM calculation shows agreement with the experimental results over a slightly wider range of energies. A discussion is given on the applicability of the "adiabatic criteria'' to describing electronic excitations in the collisional activation process. This model is shown to provide a better description of the activation process than direct vertical excitation.
Source	Sohlberg, Karl and Yibai Chen."The structure and dynamics of the CS[sub 2] molecular ion." The Journal of Chemical Physics 101 (1994): 3831-3839.;
Publisher	AIP
Date Original	1994-09-01
Language	English eng en
Publication Type	Articles
Type	Text
Format	application/pdf
Owning Institution	Brigham Young University
BYU College	College of Physical and Mathematical Sciences
BYU Department	Chemistry and Biochemistry
Copyright Status	(c) 1994 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at http://link.aip.org/link/?JCPSA6/101/3831/1;
Copyright Use Information	http://www.lib.byu.edu/generic_copyright.html

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