Quantum wave packet calculation of reaction probabilities, cross sections, and rate constants for H + + LiH → Li + H 2 + reaction

The H + + LiH → Li + H   2 +reactive scattering has been studied using a quantum real wave packet method. The state‐to‐state and state‐to‐all reaction probabilities for the entitled collision have been calculated at zero total angular momentum. The probabilities for J > 0 are estimated from the J = 0 results by using J‐shifting approximation based on the Capture model. The integral cross sections and thermal rate constants are then calculated. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006