State-to-state time-dependent quantum calculation for reaction H2+OH→H+H2O in six dimensions

Wei Zhu; Jiqiong Dai; John Z.H. Zhang; Dong H. Zhang

doi:10.1063/1.472324

State-to-state time-dependent quantum calculation for reaction H₂+OH→H+H₂O in six dimensions

Wei Zhu, Jiqiong Dai, John Z.H. Zhang, Dong H. Zhang

Chemistry

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

Abstract

We report benchmark quantum mechanical results of state-to-state reaction probabilities for the title reaction in full dimensions (6D) using the widely used Schatz-Elgersma potential energy surface. The time-dependent wave packet is propagated using the diatom-diatom Jacobi coordinates and the energy-specific state-to-state reaction probabilities are obtained by asymptotic flux calculation. All results reported here are for the reaction resulting from the ground state of H₂+OH to various product states of H+H₂O for total angular momentum.

Original language	English (US)
Pages (from-to)	4881-4884
Number of pages	4
Journal	Journal of Chemical Physics
Volume	105
Issue number	11
DOIs	https://doi.org/10.1063/1.472324
State	Published - 1996

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1063/1.472324

Cite this

@article{4df52ca74fd64227a14b14b6ef6ec284,

title = "State-to-state time-dependent quantum calculation for reaction H2+OH→H+H2O in six dimensions",

abstract = "We report benchmark quantum mechanical results of state-to-state reaction probabilities for the title reaction in full dimensions (6D) using the widely used Schatz-Elgersma potential energy surface. The time-dependent wave packet is propagated using the diatom-diatom Jacobi coordinates and the energy-specific state-to-state reaction probabilities are obtained by asymptotic flux calculation. All results reported here are for the reaction resulting from the ground state of H2+OH to various product states of H+H2O for total angular momentum.",

author = "Wei Zhu and Jiqiong Dai and Zhang, {John Z.H.} and Zhang, {Dong H.}",

year = "1996",

doi = "10.1063/1.472324",

language = "English (US)",

volume = "105",

pages = "4881--4884",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics Publising LLC",

number = "11",

}

TY - JOUR

T1 - State-to-state time-dependent quantum calculation for reaction H2+OH→H+H2O in six dimensions

AU - Zhu, Wei

AU - Dai, Jiqiong

AU - Zhang, John Z.H.

AU - Zhang, Dong H.

PY - 1996

Y1 - 1996

N2 - We report benchmark quantum mechanical results of state-to-state reaction probabilities for the title reaction in full dimensions (6D) using the widely used Schatz-Elgersma potential energy surface. The time-dependent wave packet is propagated using the diatom-diatom Jacobi coordinates and the energy-specific state-to-state reaction probabilities are obtained by asymptotic flux calculation. All results reported here are for the reaction resulting from the ground state of H2+OH to various product states of H+H2O for total angular momentum.

AB - We report benchmark quantum mechanical results of state-to-state reaction probabilities for the title reaction in full dimensions (6D) using the widely used Schatz-Elgersma potential energy surface. The time-dependent wave packet is propagated using the diatom-diatom Jacobi coordinates and the energy-specific state-to-state reaction probabilities are obtained by asymptotic flux calculation. All results reported here are for the reaction resulting from the ground state of H2+OH to various product states of H+H2O for total angular momentum.

UR - http://www.scopus.com/inward/record.url?scp=0000278127&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000278127&partnerID=8YFLogxK

U2 - 10.1063/1.472324

DO - 10.1063/1.472324

M3 - Article

AN - SCOPUS:0000278127

SN - 0021-9606

VL - 105

SP - 4881

EP - 4884

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 11

ER -

State-to-state time-dependent quantum calculation for reaction H₂+OH→H+H₂O in six dimensions

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this