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J Comput Chem. 2010 Nov 15;31(14):2607-11. doi: 10.1002/jcc.21555.

Time-dependent quantum study of H(2S) + FO(2Pi) --> OH(2Pi) + F(2P) reaction on the 1(3)A' and 1(3)A'' states.

Author information

1
Faculty Science and Arts, Department of Physics, Firat University, Elazig, Turkey. fgogtas@firat.edu.tr

Abstract

The dynamics of the H((2)S) + FO((2)Pi) --> OH((2)Pi) + F((2)P) reaction on the adiabatic potential energy surface of the 1(3)A' and 1(3)A'' states is investigated. The initial state selected reaction probabilities for total angular momentum J = 0 have been calculated by using the quantum mechanical real wave packet method. The integral cross sections and initial state selected reaction rate constants have been obtained from the corresponding J = 0 reaction probabilities by means of the simple J-Shifting technique. The initial state-selected reaction probabilities and reaction cross section do not manifest any sharp oscillations and the initial state selected reaction rate constants are sensitive to the temperature.

PMID:
20740560
DOI:
10.1002/jcc.21555
[Indexed for MEDLINE]

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