Time‐dependent quantum study of the kinetics of the H(2S) + FO(2II) → OH(2II) + F(2P) reaction
Year: 2008
Type: article
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.
DOI: 10.1002/jcc.20948
Author: Fahrettin Gogtas
Institution: Fırat University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2096688872