Literature DB >> 18446243

Effect of Coriolis coupling in chemical reaction dynamics.

Tian-Shu Chu1, Ke-Li Han.   

Abstract

It is essential to evaluate the role of Coriolis coupling effect in molecular reaction dynamics. Here we consider Coriolis coupling effect in quantum reactive scattering calculations in the context of both adiabaticity and nonadiabaticity, with particular emphasis on examining the role of Coriolis coupling effect in reaction dynamics of triatomic molecular systems. We present the results of our own calculations by the time-dependent quantum wave packet approach for H + D2 and F(2P3/2,2P1/2) + H2 as well as for the ion-molecule collisions of He + H2 +, D(-) + H2, H(-) + D2, and D+ + H2, after reviewing in detail other related research efforts on this issue.

Entities:  

Year:  2008        PMID: 18446243     DOI: 10.1039/b715180b

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  6 in total

1.  Time-dependent density functional theory study on the electronic excited-state hydrogen bonding of the chromophore coumarin 153 in a room-temperature ionic liquid.

Authors:  Dandan Wang; Ce Hao; Se Wang; Hong Dong; Jieshan Qiu
Journal:  J Mol Model       Date:  2011-06-03       Impact factor: 1.810

2.  Theoretical study of isotope effects on the stereodynamics of H⁺+HD and its isotopic variant D⁺+HD.

Authors:  Junsheng Chen; Luoqiu Wang
Journal:  J Mol Model       Date:  2011-02-02       Impact factor: 1.810

3.  The substitution reaction of (CNC)Fe-2N₂ with CO.

Authors:  Hongyan Liu; Shuangshuang Liu; Xiang Zhang
Journal:  J Mol Model       Date:  2013-03-17       Impact factor: 1.810

4.  Quantum dynamics study of H + DBr and D + HBr reaction.

Authors:  Ai Jie Zhang; JianFeng Jia; Hai Shun Wu; Guo Zhong He
Journal:  J Mol Model       Date:  2014-08-15       Impact factor: 1.810

5.  Nitrosation of malononitrile by HONO, ClNO and N₂O₃: a theoretical study.

Authors:  Kun Yang; Xiao-Fang Chen; Jian-Yong Liu; Wei-Peng Lai; Bo-Zhou Wang
Journal:  J Mol Model       Date:  2010-07-22       Impact factor: 1.810

6.  Product rotational angular momentum polarization of H+FCl (v=0-5; j=0, 3, 6, 9) → HF+Cl and HCl+F at Erel=0.5-20 kcal mol(-1).

Authors:  Victor Wei-Keh Chao Wu
Journal:  J Mol Model       Date:  2015-11-12       Impact factor: 1.810

  6 in total

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