Accurate time-dependent quantum scattering calculation for diatom-diatom reaction with branching: HD + OH → H + DOH, D + HOH

Dong H. Zhang; John Z.H. Zhang

doi:10.1016/0009-2614(94)01359-4

Accurate time-dependent quantum scattering calculation for diatom-diatom reaction with branching: HD + OH → H + DOH, D + HOH

Dong H. Zhang, John Z.H. Zhang

Chemistry

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

Abstract

We report calculation of reaction probabilities and branching ratios for the four-atom reaction HD + OH → H + DOH, D + OH₂ on the modified Schatz-Elgersma potential energy surface using the time-dependent approach developed previously for studying H₂ + OH reaction. The branching ratio P_DOHP_HOH is smaller than the one at low collision energies where hydrogen tunneling is dominant, but is greater than the one at high collision energies. The explanation for the isotope branching ratio is furnished.

Original language	English (US)
Pages (from-to)	370-373
Number of pages	4
Journal	Chemical Physics Letters
Volume	232
Issue number	4
DOIs	https://doi.org/10.1016/0009-2614(94)01359-4
State	Published - Jan 20 1995

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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@article{4e6148f95be240ab85dabc56a28b5689,

title = "Accurate time-dependent quantum scattering calculation for diatom-diatom reaction with branching: HD + OH → H + DOH, D + HOH",

abstract = "We report calculation of reaction probabilities and branching ratios for the four-atom reaction HD + OH → H + DOH, D + OH2 on the modified Schatz-Elgersma potential energy surface using the time-dependent approach developed previously for studying H2 + OH reaction. The branching ratio PDOHP HOH is smaller than the one at low collision energies where hydrogen tunneling is dominant, but is greater than the one at high collision energies. The explanation for the isotope branching ratio is furnished.",

author = "Zhang, {Dong H.} and Zhang, {John Z.H.}",

note = "Funding Information: This work is supported by the Division of Chemical Sciences, Office of Basic Energy Sciences, Office of Energy Research, US Department of Energy, under Grant No. DE-FG02-94ER14453. Supercomputer support from Pittsburgh Supercomputing Center is gratefully acknowledged.",

year = "1995",

month = jan,

day = "20",

doi = "10.1016/0009-2614(94)01359-4",

language = "English (US)",

volume = "232",

pages = "370--373",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Accurate time-dependent quantum scattering calculation for diatom-diatom reaction with branching

T2 - HD + OH → H + DOH, D + HOH

AU - Zhang, Dong H.

AU - Zhang, John Z.H.

N1 - Funding Information: This work is supported by the Division of Chemical Sciences, Office of Basic Energy Sciences, Office of Energy Research, US Department of Energy, under Grant No. DE-FG02-94ER14453. Supercomputer support from Pittsburgh Supercomputing Center is gratefully acknowledged.

PY - 1995/1/20

Y1 - 1995/1/20

N2 - We report calculation of reaction probabilities and branching ratios for the four-atom reaction HD + OH → H + DOH, D + OH2 on the modified Schatz-Elgersma potential energy surface using the time-dependent approach developed previously for studying H2 + OH reaction. The branching ratio PDOHP HOH is smaller than the one at low collision energies where hydrogen tunneling is dominant, but is greater than the one at high collision energies. The explanation for the isotope branching ratio is furnished.

AB - We report calculation of reaction probabilities and branching ratios for the four-atom reaction HD + OH → H + DOH, D + OH2 on the modified Schatz-Elgersma potential energy surface using the time-dependent approach developed previously for studying H2 + OH reaction. The branching ratio PDOHP HOH is smaller than the one at low collision energies where hydrogen tunneling is dominant, but is greater than the one at high collision energies. The explanation for the isotope branching ratio is furnished.

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AN - SCOPUS:5244300508

SN - 0009-2614

VL - 232

SP - 370

EP - 373

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4

ER -

Accurate time-dependent quantum scattering calculation for diatom-diatom reaction with branching: HD + OH → H + DOH, D + HOH

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