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Vibrational relaxation of HF(v = 1) by F atoms

✍ Scribed by Ronald L. Thommarson; George C. Berend

Publisher
John Wiley and Sons
Year
1974
Tongue
English
Weight
927 KB
Volume
6
Category
Article
ISSN
0538-8066

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✦ Synopsis

Abstract

The rate of vibrational relaxation of HF(v = 1) by F atoms has been calculated using quasi‐classical trajectory techniques. An attempt has been made to account for the effects of multiple potential energy surfaces on the vibrational relaxation efficiency within the electronically adiabatic assumption. Toward this end two potential energy surfaces were investigated. The LEPS equation was used to construct a reactive surface for F + HFβ€² β†’ FH + Fβ€² having a reaction barrier height of 5.4 kcal/mole, which is in agreement with a bond energy‐bond order prediction. A nonreactive interaction potential consisting of atom‐atom Morse functions was calibrated to Noble and Kortzeborn's [J. Chem. Phys. 52, 5375 (1970)] LCAO‐MO‐SCF results for FHF(^2^II). The results are in qualitative agreement with experiment. However, the nonreactive surface appears to be too repulsive, and consequently, the contribution of collisions on the nonreactive surface to the total vibrational relaxation rate coefficient are overestimated.

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