State-to-state reaction probabilities within the quantum transition state framework

The Journal of Chemical Physics
Ralph WelschUwe Manthe

Abstract

Rigorous quantum dynamics calculations of reaction rates and initial state-selected reaction probabilities of polyatomic reactions can be efficiently performed within the quantum transition state concept employing flux correlation functions and wave packet propagation utilizing the multi-configurational time-dependent Hartree approach. Here, analytical formulas and a numerical scheme extending this approach to the calculation of state-to-state reaction probabilities are presented. The formulas derived facilitate the use of three different dividing surfaces: two dividing surfaces located in the product and reactant asymptotic region facilitate full state resolution while a third dividing surface placed in the transition state region can be used to define an additional flux operator. The eigenstates of the corresponding thermal flux operator then correspond to vibrational states of the activated complex. Transforming these states to reactant and product coordinates and propagating them into the respective asymptotic region, the full scattering matrix can be obtained. To illustrate the new approach, test calculations study the D + H(2)(ν, j) → HD(ν', j') + H reaction for J = 0.

References

Apr 20, 2004·Physical Review Letters·Weicheng ShiuKopin Liu
Dec 15, 2005·The Journal of Chemical Physics·Fermín Huarte-Larrañaga, Uwe Manthe
Apr 22, 2006·The Journal of Chemical Physics·Magnus Gustafsson, Rex T Skodje
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Jul 31, 2008·Proceedings of the National Academy of Sciences of the United States of America·Shannon YanKopin Liu
Jan 19, 2011·The Journal of Chemical Physics·Marko T Cvitaš, Stuart C Althorpe

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Citations

Aug 21, 2013·The Journal of Chemical Physics·Marko T Cvitaš, Stuart C Althorpe
Jul 6, 2014·The Journal of Chemical Physics·Uwe Manthe, Ralph Welsch
Jan 14, 2016·The Journal of Physical Chemistry. a·Huilin PanKopin Liu
Nov 29, 2015·Journal of the American Chemical Society·Bin ZhaoHua Guo
Jun 13, 2015·The Journal of Physical Chemistry. a·Steve Alexandre NdenguéHans-Dieter Meyer
Mar 17, 2016·Annual Review of Physical Chemistry·Dong H Zhang, Hua Guo
Nov 17, 2017·Chemical Society Reviews·Bina FuDavid C Clary
Sep 19, 2018·Faraday Discussions·Roman Ellerbrock, Uwe Mantheuwe
Dec 18, 2016·The Journal of Chemical Physics·Song Bin ZhangJian Guo Wang
Apr 8, 2019·The Journal of Chemical Physics·Hailin ZhaoZhigang Sun
Jul 1, 2016·Chemical Science·Hua Guo, Kopin Liu
May 17, 2019·The Journal of Chemical Physics·Bin Zhao, Uwe Manthe
Oct 17, 2017·The Journal of Chemical Physics·Bin Zhao, Uwe Manthe
Jan 1, 2018·The Journal of Chemical Physics·Roman Ellerbrock, Uwe Manthe
Jul 16, 2020·Physical Chemistry Chemical Physics : PCCP·Gabriel LaudeJeremy O Richardson
Feb 12, 2021·Faraday Discussions·Evangelos T KaramatskosArnaud Rouzée
Mar 10, 2021·The Journal of Chemical Physics·Adrien Marjollet, Ralph Welsch
Aug 12, 2015·The Journal of Physical Chemistry Letters·Bin Zhao, Hua Guo
Aug 12, 2015·The Journal of Physical Chemistry Letters·Ralph Welsch, Uwe Manthe
Mar 27, 2018·Journal of Chemical Theory and Computation·Bina Fu, Dong H Zhang
Jul 8, 2020·The Journal of Physical Chemistry. a·Huilin PanKopin Liu
Sep 25, 2020·The Journal of Physical Chemistry Letters·Jun LiHua Guo

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