Full dimensional time-dependent quantum dynamics study of the H + NH3 --> H2 + NH2 reaction

The Journal of Chemical Physics
Minghui Yang

Abstract

A rigorous full dimensional time-dependent wave packet method has been developed for the reactive scattering between an atom and a tetra-atomic molecule. The method has been applied to the hydrogen abstraction reaction H+NH(3)-->H(2)+NH(2). Initial state-selected total reaction probabilities are investigated for the reactions from the ground vibrational state and from four excited vibrational states of ammonia. The total reaction probabilities from two lowest "tunneling doublets" due to the inversion barrier for the umbrella bending motion of NH(3) and from two pairs of doubly degenerate vibrational states of NH(3) are also inspected. Integral cross sections and rate constants are calculated for the reaction from the ground state with the centrifugal-sudden approximation. The calculated results are compared with those from the previous seven dimensional calculations [M. Yang and J. C. Corchado, J. Chem. Phys. 126, 214312 (2007)]. This work shows that the full dimensional rate constants are a factor of 3 larger than the corresponding seven dimensional calculated values at T=200 K and are overall smaller than those obtained from the variational transition state theory in the whole temperature region. The work also reveals that no...Continue Reading

References

Nov 4, 2000·Science·D H ZhangS Y Lee
Jan 7, 2003·Physical Review Letters·Dong H ZhangSoo-Y Lee
Oct 15, 2005·The Journal of Chemical Physics·Sergei N YurchenkoWalter Thiel
Dec 3, 2005·The Journal of Chemical Physics·Dunyou Wang
Feb 23, 2007·The Journal of Chemical Physics·Minghui YangDong H Zhang
Jun 15, 2007·The Journal of Chemical Physics·Minghui Yang, Jose C Corchado
Jun 30, 2007·The Journal of Chemical Physics·Xu Qiang ZhangKe Li Han
Nov 21, 2007·The Journal of Chemical Physics·Minghui Yang, Jose C Corchado

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Citations

Jul 13, 2011·The Journal of Chemical Physics·Hongwei SongSoo-Y Lee
Oct 29, 2013·The Journal of Chemical Physics·Hongwei SongYunpeng Lu
Jan 3, 2015·The Journal of Chemical Physics·Hongwei Song, Hua Guo
Mar 17, 2016·Annual Review of Physical Chemistry·Dong H Zhang, Hua Guo
Jul 3, 2016·The Journal of Chemical Physics·Qichi HuRobert E Continetti
Dec 1, 2017·Chemical Society Reviews·Robert E Continetti, Hua Guo
Nov 17, 2017·Chemical Society Reviews·Bina FuDavid C Clary
Apr 8, 2017·The Journal of Chemical Physics·Ji QiMinghui Yang
Jan 26, 2021·Physical Chemistry Chemical Physics : PCCP·Li TianMinghui Yang
May 13, 2010·The Journal of Physical Chemistry. a·Joaquín Espinosa-García, José C Corchado
Jun 6, 2020·Chemical Reviews·Oren ElishavGideon S Grader

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