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

Creators: Coltrin, M. E.; Marcus, R. A.

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.

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.

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