2014
DOI: 10.5012/bkcs.2014.35.1.151
|View full text |Cite
|
Sign up to set email alerts
|

Coriolis Coupling Influence on the H+LiH Reaction

Abstract: We have reported the reaction probability, integral reaction cross section, and rate constant for the title system calculated with the aid of a time-dependent wave packet approach. The ab initio potential energy surface (PES) of Prudente et al. (Chem. Phys. Lett. 2009, 474, 18) is employed for the purpose. The calculations are carried out over the collision energy range of 0.05-1.4 eV for the two reaction channels of H + LiH  Li + H2 and Hb + LiHa  LiHb + Ha. The Coriolis coupling (CC) effect are taken into… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
4
1

Citation Types

2
6
0

Year Published

2015
2015
2023
2023

Publication Types

Select...
5

Relationship

0
5

Authors

Journals

citations
Cited by 7 publications
(8 citation statements)
references
References 37 publications
2
6
0
Order By: Relevance
“…The difference can be attributed to the significant CC effect of the H + LiH reaction, which was not included in the calculations of Roy and Mahapatra (see the discussion in section I in the Supporting Information). , The theoretical results ,,, , employing the PMM PES show a similar feature with our results (see section II in the Supporting Information). In contrast, the results ,,,,, based on the DMJ PES have an entirely different structure, and this difference has been discussed in ref .…”
Section: Resultssupporting
confidence: 86%
See 3 more Smart Citations
“…The difference can be attributed to the significant CC effect of the H + LiH reaction, which was not included in the calculations of Roy and Mahapatra (see the discussion in section I in the Supporting Information). , The theoretical results ,,, , employing the PMM PES show a similar feature with our results (see section II in the Supporting Information). In contrast, the results ,,,,, based on the DMJ PES have an entirely different structure, and this difference has been discussed in ref .…”
Section: Resultssupporting
confidence: 86%
“…Quantum state-to-state dynamics study of the H + LiH reaction is numerically expensive in two ways. First, the number of total angular momentum included in the calculation is rather large to get converged results. ,, Second, the significant Coriolis coupling (CC) effect makes the computation quite time-consuming. In this paper, we perform quantum dynamics calculations for the H + LiH reaction based on the WCBG PES to provide detailed Results and Discussion about the DCS of this reaction.…”
Section: Introductionmentioning
confidence: 99%
See 2 more Smart Citations
“…In terms of theory, the development of quantum mechanical methods such as the time-dependent wave packet (TDWP) and time-independent coupled-channel (TICC) methods has provided effective and advanced means of describing molecular dynamics processes. These quantum methods have been employed to investigate the mechanisms and impacts of Coriolis coupling effects on various molecular systems, such as H + D 2 , [10][11][12][13] H + LiH, 14 F + D 2 15 and S + HD. 16 Typically, to obtain accurate dynamics results, quantum calculations need to be performed for a wide range of total angular momenta J.…”
Section: Introductionmentioning
confidence: 99%