Quantum wave packet dynamics study of the S( 3P)+H 2 reaction on the lowest SH 2(1 3A'') state

Shuang Jiang Lv; Pei Yu Zhang; Meiyu Zhao; Guo Zhong He

doi:10.1016/j.comptc.2012.07.041

Quantum wave packet dynamics study of the S( ³P)+H ₂ reaction on the lowest SH ₂(1 ³A'') state

Shuang Jiang Lv
, Pei Yu Zhang
, Meiyu Zhao^*
, Guo Zhong He

^*Corresponding author for this work

School of Chemistry and Chemical Engineering

CAS - Dalian Institute of Chemical Physics

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

Abstract

We present the quantum scattering dynamics calculation of the S( ³P)+H ₂ reaction using the time-dependent wave-packet method and a recently reported highly-quality ab initio potential energy surface for the lowest SH ₂(1 ³A'') state. Both the centrifugal-sudden (CS) approximation and coupled-channel (CC) cross sections for S( ³P)+H ₂(v=0, j=0) reaction are achieved. In addition, the integral cross sections are calculated for the reactant H ₂ initially in the first vibrationally excited state and rotationally excited states for the title reaction. It is found that both initial vibrational excitation and rotational excitation enhance the title reaction.

Original language	English
Pages (from-to)	83-87
Number of pages	5
Journal	Computational and Theoretical Chemistry
Volume	997
DOIs	https://doi.org/10.1016/j.comptc.2012.07.041
State	Published - 1 Oct 2012

Keywords

Potential energy surface
Quantum-scattering
Time-dependent wave packet

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10.1016/j.comptc.2012.07.041

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title = "Quantum wave packet dynamics study of the S( 3P)+H 2 reaction on the lowest SH 2(1 3A'') state",

abstract = "We present the quantum scattering dynamics calculation of the S( 3P)+H 2 reaction using the time-dependent wave-packet method and a recently reported highly-quality ab initio potential energy surface for the lowest SH 2(1 3A'') state. Both the centrifugal-sudden (CS) approximation and coupled-channel (CC) cross sections for S( 3P)+H 2(v=0, j=0) reaction are achieved. In addition, the integral cross sections are calculated for the reactant H 2 initially in the first vibrationally excited state and rotationally excited states for the title reaction. It is found that both initial vibrational excitation and rotational excitation enhance the title reaction.",

keywords = "Potential energy surface, Quantum-scattering, Time-dependent wave packet",

author = "Lv, \{Shuang Jiang\} and Zhang, \{Pei Yu\} and Meiyu Zhao and He, \{Guo Zhong\}",

year = "2012",

month = oct,

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doi = "10.1016/j.comptc.2012.07.041",

language = "英语",

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pages = "83--87",

journal = "Computational and Theoretical Chemistry",

issn = "2210-271X",

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TY - JOUR

T1 - Quantum wave packet dynamics study of the S( 3P)+H 2 reaction on the lowest SH 2(1 3A'') state

AU - Lv, Shuang Jiang

AU - Zhang, Pei Yu

AU - Zhao, Meiyu

AU - He, Guo Zhong

PY - 2012/10/1

Y1 - 2012/10/1

N2 - We present the quantum scattering dynamics calculation of the S( 3P)+H 2 reaction using the time-dependent wave-packet method and a recently reported highly-quality ab initio potential energy surface for the lowest SH 2(1 3A'') state. Both the centrifugal-sudden (CS) approximation and coupled-channel (CC) cross sections for S( 3P)+H 2(v=0, j=0) reaction are achieved. In addition, the integral cross sections are calculated for the reactant H 2 initially in the first vibrationally excited state and rotationally excited states for the title reaction. It is found that both initial vibrational excitation and rotational excitation enhance the title reaction.

AB - We present the quantum scattering dynamics calculation of the S( 3P)+H 2 reaction using the time-dependent wave-packet method and a recently reported highly-quality ab initio potential energy surface for the lowest SH 2(1 3A'') state. Both the centrifugal-sudden (CS) approximation and coupled-channel (CC) cross sections for S( 3P)+H 2(v=0, j=0) reaction are achieved. In addition, the integral cross sections are calculated for the reactant H 2 initially in the first vibrationally excited state and rotationally excited states for the title reaction. It is found that both initial vibrational excitation and rotational excitation enhance the title reaction.

KW - Potential energy surface

KW - Quantum-scattering

KW - Time-dependent wave packet

UR - https://www.scopus.com/pages/publications/84866419388

U2 - 10.1016/j.comptc.2012.07.041

DO - 10.1016/j.comptc.2012.07.041

M3 - 文章

AN - SCOPUS:84866419388

SN - 2210-271X

VL - 997

SP - 83

EP - 87

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

ER -

Quantum wave packet dynamics study of the S( ³P)+H ₂ reaction on the lowest SH ₂(1 ³A'') state

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Keywords

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