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Time-dependent quantum study of the kinetics of the H(2S) + FO(2II) → OH(2II) + F(2P) reaction

✍ Scribed by Fahrettin Gogtas

Publisher
John Wiley and Sons
Year
2008
Tongue
English
Weight
152 KB
Volume
29
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Quantum mechanical wave packet calculations are carried out for the H(^2^S) + FO(^2^II) → OH(^2^II) + F(^2^P) reaction on the adiabatic potential energy surface of the ground ^3^A″ triplet state. The state‐to‐state and state‐to‐all reaction probabilities for total angular momentum J = 0 have been calculated. The probabilities for J > 0 have been estimated from the J = 0 results by using J‐shifting approximation based on a capture model. Then, the integral cross sections and initial state‐selected rate constants have been calculated. The calculations show that the initial state‐selected reaction probabilities are dominated by many sharp peaks. The reaction cross section does not manifest any sharp oscillations and the initial state‐selected rate constants are sensitive to the temperature. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008

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