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Cross‐correlation trajectory study of vibrational relaxation of HF (v=1–7) by HF (v=0)

Coltrin, M. E. and Marcus, R. A. (1980) Cross‐correlation trajectory study of vibrational relaxation of HF (v=1–7) by HF (v=0). Journal of Chemical Physics, 73 (9). pp. 4390-4396. ISSN 0021-9606. doi:10.1063/1.440653. https://resolver.caltech.edu/CaltechAUTHORS:20150617-110252744

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Abstract

Results are presented for a three‐dimensional quasiclassical trajectory study of the vibrational deactivation of vibrationally excited HF (v=1–7) by ground vibrational HF. A cross‐correlation method of analysis is used to calculate probabilities and rate constants for V–V and V–RT transitions using trajectory results. Comparisons are made of calculated total deactivation rate constants (V–V plus V–R T) with experimental values. The V–R T dominates the relaxation for higher v states, and increases particularly rapidly with increasing v. Comparisons are made with recent classical‐path calculations for this system, and in the use of Morse versus equivalent harmonic oscillator potentials.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.440653 DOIArticle
http://scitation.aip.org/content/aip/journal/jcp/73/9/10.1063/1.440653PublisherArticle
ORCID:
AuthorORCID
Marcus, R. A.0000-0001-6547-1469
Additional Information:© 1980 American Institute of Physics. Received 10 April 1980; accepted 14 July 1980. We are pleased to acknowledge the support of this research by the U. S. Department of Energy, the National Science Foundation, and the University of Illinois Research board through generous amounts of computer time. We also thank D. Secrest and J. F. Bott for valuable discussions. This work is based on results of the Ph. D. thesis at the University of Illinois at Urbana-Champaign of one of us (M. E. C.). Portions of this work were performed while both authors were at the University of Illinois, and support of this research there is gratefully acknowledged. Contribution No. 6190 from the California Institute of Technology.
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)UNSPECIFIED
NSFUNSPECIFIED
University of Illinois Urbana-ChampaignUNSPECIFIED
Other Numbering System:
Other Numbering System NameOther Numbering System ID
Caltech Arthur Amos Noyes Laboratory of Chemical Physics6190
Issue or Number:9
DOI:10.1063/1.440653
Record Number:CaltechAUTHORS:20150617-110252744
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20150617-110252744
Official Citation:Cross‐correlation trajectory study of vibrational relaxation of HF (v=1–7) by HF (v=0) Coltrin, M. E. and Marcus, R. A., The Journal of Chemical Physics, 73, 4390-4396 (1980), DOI:http://dx.doi.org/10.1063/1.440653
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:58321
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:17 Jun 2015 18:44
Last Modified:10 Nov 2021 22:03

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