Rate constant calculations on the C++HCl reaction
1989; American Institute of Physics; Volume: 90; Issue: 12 Linguagem: Inglês
10.1063/1.456251
ISSN1520-9032
AutoresChristopher E. Dateo, David C. Clary,
Tópico(s)Spectroscopy and Laser Applications
ResumoCalculations of the rate constant at several temperatures for the reaction C+(2P)+HCl(X 1∑+) are presented. A quantum mechanical treatment of ion–molecule reactions which combines a rotationally adiabatic capture with a centrifugal sudden approximation is used to obtain rotational state-selective cross sections and rate constants. Ab initio SCF (TZ2P) methods are employed to obtain the long- and short-range electronic potential energy surfaces. This study indicates the necessity of incorporating the multisurface nature of open-shell systems for some ion–molecule reactions. The spin–orbit interactions are treated within a semiquantitative model. Results fare better than previous calculations which used only classical electrostatic forces, and are in good agreement with CRESU and SIFT measurements at 27, 68, and 300 K.
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