Converged quantum mechanical calculation of the product vibration-rotation state distribution of the H + p-H2 reaction

Mirjana Mladenovic; Meishan Zhao; Donald G. Truhlar; David W. Schwenke; Yan Sun; Donald J. Kouri

doi:10.1021/j100336a001

Converged quantum mechanical calculation of the product vibration-rotation state distribution of the H + p-H₂ reaction

Mirjana Mladenovic, Meishan Zhao, Donald G. Truhlar, David W. Schwenke, Yan Sun, Donald J. Kouri

Chemistry (Twin Cities)

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

98 Scopus citations

Abstract

We have calculated converged quantum mechanical state-to-state cross sections for the reaction of H with H₂ at a total energy of 1.0687 eV. The calculations involve 41 total-angular-momentum/parity blocks with up to 1005 channels per block for production runs and up to 1035 channels per block for convergence checks. The converged vibrational branching ratio is in good agreement with recent experiments but the rotational distribution is not.

Original language	English (US)
Pages (from-to)	7035-7038
Number of pages	4
Journal	Journal of physical chemistry
Volume	92
Issue number	25
DOIs	https://doi.org/10.1021/j100336a001
State	Published - 1988

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10.1021/j100336a001

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title = "Converged quantum mechanical calculation of the product vibration-rotation state distribution of the H + p-H2 reaction",

abstract = "We have calculated converged quantum mechanical state-to-state cross sections for the reaction of H with H2 at a total energy of 1.0687 eV. The calculations involve 41 total-angular-momentum/parity blocks with up to 1005 channels per block for production runs and up to 1035 channels per block for convergence checks. The converged vibrational branching ratio is in good agreement with recent experiments but the rotational distribution is not.",

author = "Mirjana Mladenovic and Meishan Zhao and Truhlar, {Donald G.} and Schwenke, {David W.} and Yan Sun and Kouri, {Donald J.}",

year = "1988",

doi = "10.1021/j100336a001",

language = "English (US)",

volume = "92",

pages = "7035--7038",

journal = "Journal of physical chemistry",

issn = "0022-3654",

publisher = "American Chemical Society",

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T1 - Converged quantum mechanical calculation of the product vibration-rotation state distribution of the H + p-H2 reaction

AU - Mladenovic, Mirjana

AU - Zhao, Meishan

AU - Truhlar, Donald G.

AU - Schwenke, David W.

AU - Sun, Yan

AU - Kouri, Donald J.

PY - 1988

Y1 - 1988

N2 - We have calculated converged quantum mechanical state-to-state cross sections for the reaction of H with H2 at a total energy of 1.0687 eV. The calculations involve 41 total-angular-momentum/parity blocks with up to 1005 channels per block for production runs and up to 1035 channels per block for convergence checks. The converged vibrational branching ratio is in good agreement with recent experiments but the rotational distribution is not.

AB - We have calculated converged quantum mechanical state-to-state cross sections for the reaction of H with H2 at a total energy of 1.0687 eV. The calculations involve 41 total-angular-momentum/parity blocks with up to 1005 channels per block for production runs and up to 1035 channels per block for convergence checks. The converged vibrational branching ratio is in good agreement with recent experiments but the rotational distribution is not.

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U2 - 10.1021/j100336a001

DO - 10.1021/j100336a001

M3 - Article

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JO - Journal of physical chemistry

JF - Journal of physical chemistry

IS - 25

ER -

Converged quantum mechanical calculation of the product vibration-rotation state distribution of the H + p-H₂ reaction

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