Nonadiabatic reactant-product decoupling calculation for the F(2P(1/2)) + H2 reaction

The Journal of Chemical Physics
Yan ZhangJohn Z H Zhang

Abstract

In this paper we present a theoretical study using time-dependent nonadiabatic reactant-product decoupling method for the state-to-state reactive scattering calculation of F((2)P(1/2))+H(2) (nu=j=0) reaction on the Alexander-Stark-Werner potential energy surface. In this nonadiabatic state-to-state calculation, the full wave function is partitioned into reactant component and a sum of all product components. The reactant and product components of the wave function are solved independently. For the excited state reaction, the state-to-state reaction probabilities for J=0.5 are calculated. Comparing the state-to-state reaction probabilities, it is found that the vibrational population of the HF product is dominated by vibrational levels nu=2 and 3. The rotation specific reaction probabilities of HF product in j=1 and 2 are larger than those in other rotational levels. As the rotation quantum number j increases, the positions of the peak in the rotational reaction probability of HF product in nu=3 shift to higher collision energy.

References

Jul 23, 2004·The Journal of Chemical Physics·Yan ZhangJohn Z H Zhang
Sep 9, 2004·The Journal of Chemical Physics·Yi-Ren Tzeng, Millard H Alexander
Oct 9, 2004·Faraday Discussions·Shih-Huang LeeKopin Liu
Oct 9, 2004·Faraday Discussions·Millard H AlexanderHans-Joachim Werner
May 25, 2005·The Journal of Chemical Physics·Bradley F Parsons, David W Chandler
Jun 11, 2005·The Journal of Chemical Physics·Juan Carlos Juanes-Marcos, Stuart C Althorpe

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Citations

Sep 1, 2006·The Journal of Chemical Physics·Susana Gómez-Carrasco, Octavio Roncero
Aug 7, 2010·The Journal of Chemical Physics·Alexander B Pacheco, Srinivasan S Iyengar
Aug 14, 2009·The Journal of Chemical Physics·Michael Ziemkiewicz, David J Nesbitt
Mar 5, 2008·The Journal of Chemical Physics·François LiqueDavid J Nesbitt
Nov 5, 2014·The Journal of Chemical Physics·Marko Gacesa, Vasili Kharchenko
Oct 12, 2010·Journal of Computational Chemistry·Emilia L Wu
Dec 12, 2020·Physical Chemistry Chemical Physics : PCCP·Narayanasami Sathyamurthy, Susanta Mahapatra

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