CS2 molecular ion, molecular properties, CS+2, collisionally activated dissociation, RRKM, unimolecular decay rate
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.
Original Publication Citation
Sohlberg, Karl and Yibai Chen."The structure and dynamics of the CS[sub 2] molecular ion." The Journal of Chemical Physics 11 (1994): 3831-3839.
BYU ScholarsArchive Citation
Sohlberg, Karl and Yibai, Chan, "The structure and dynamics of the CS2 molecular ion" (1994). All Faculty Publications. 697.
Physical and Mathematical Sciences
Chemistry and Biochemistry
© 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
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