Reaction of O(1D) + H2 → HO + H. A three-dimensional quantum dynamics study

Tong Peng; Dong H. Zhang; John Z.H. Zhang; Reinhard Schinke

doi:10.1016/0009-2614(95)01285-0

Reaction of O(¹D) + H₂ → HO + H. A three-dimensional quantum dynamics study

Tong Peng, Dong H. Zhang, John Z.H. Zhang, Reinhard Schinke

Chemistry

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

Abstract

A time-dependent quantum dynamics calculation is reported for the O(¹D) + H₂ reaction in three dimensions. Total (final state summed) reaction probabilities, cross sections and rate constants for the title reaction are presented in this study using the potential energy surface of Schinke and Lester (SL1). Despite the presence of the deep well corresponding to the stable species of OH₂, no long-lived resonances are found in quantum dynamics calculations. The present quantum study also shows that the insertion mechanism plays a major role in this reaction. The calculated cross sections are in generally good agreement with an earlier classical trajectory calculation of Schinke and Lester.

Original language	English (US)
Pages (from-to)	37-42
Number of pages	6
Journal	Chemical Physics Letters
Volume	248
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(95)01285-0
State	Published - Jan 5 1996

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Reaction of O(1D) + H2 → HO + H. A three-dimensional quantum dynamics study",

abstract = "A time-dependent quantum dynamics calculation is reported for the O(1D) + H2 reaction in three dimensions. Total (final state summed) reaction probabilities, cross sections and rate constants for the title reaction are presented in this study using the potential energy surface of Schinke and Lester (SL1). Despite the presence of the deep well corresponding to the stable species of OH2, no long-lived resonances are found in quantum dynamics calculations. The present quantum study also shows that the insertion mechanism plays a major role in this reaction. The calculated cross sections are in generally good agreement with an earlier classical trajectory calculation of Schinke and Lester.",

author = "Tong Peng and Zhang, {Dong H.} and Zhang, {John Z.H.} and Reinhard Schinke",

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. Partial financial support from the Petroleum Research Fund, administered by the American Chemical Society is also acknowledged.",

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doi = "10.1016/0009-2614(95)01285-0",

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T1 - Reaction of O(1D) + H2 → HO + H. A three-dimensional quantum dynamics study

AU - Peng, Tong

AU - Zhang, Dong H.

AU - Zhang, John Z.H.

AU - Schinke, Reinhard

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. Partial financial support from the Petroleum Research Fund, administered by the American Chemical Society is also acknowledged.

PY - 1996/1/5

Y1 - 1996/1/5

N2 - A time-dependent quantum dynamics calculation is reported for the O(1D) + H2 reaction in three dimensions. Total (final state summed) reaction probabilities, cross sections and rate constants for the title reaction are presented in this study using the potential energy surface of Schinke and Lester (SL1). Despite the presence of the deep well corresponding to the stable species of OH2, no long-lived resonances are found in quantum dynamics calculations. The present quantum study also shows that the insertion mechanism plays a major role in this reaction. The calculated cross sections are in generally good agreement with an earlier classical trajectory calculation of Schinke and Lester.

AB - A time-dependent quantum dynamics calculation is reported for the O(1D) + H2 reaction in three dimensions. Total (final state summed) reaction probabilities, cross sections and rate constants for the title reaction are presented in this study using the potential energy surface of Schinke and Lester (SL1). Despite the presence of the deep well corresponding to the stable species of OH2, no long-lived resonances are found in quantum dynamics calculations. The present quantum study also shows that the insertion mechanism plays a major role in this reaction. The calculated cross sections are in generally good agreement with an earlier classical trajectory calculation of Schinke and Lester.

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

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Reaction of O(¹D) + H₂ → HO + H. A three-dimensional quantum dynamics study

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