Temperature-Dependent Rate Constants for Ion-Dipole Reactions: C+(2P) + HCl(X 1∑+)

Abstract

Calculation of the rate constant at several temperatures for the reaction C +(2 P) + HCl(X 1∑+) are presented. A quantum mechanical dynamical treatment of ion-dipole reactions which combines a rotationally adiabatic capture and 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 to incorporate the multi-surface nature of open-shell systems. 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.