SVRT calculation for bond-selective reaction H+HOD→H2+OD, HD+OH

Xin Zhang; Ke Li Han; John Z.H. Zhang

doi:10.1063/1.1478691

SVRT calculation for bond-selective reaction H+HOD→H₂+OD, HD+OH

Xin Zhang, Ke Li Han, John Z.H. Zhang

Eberly College of Science

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

12 Scopus citations

Abstract

The bond-selective branching reaction H + HOD→H₂ + OD, HD + OH on the Schatz-Elgersma potential energy surface was discussed using the semigrid vibrating rotor target (SVRT) model. The time-dependent wavepacket calculation was carried out using SVRT model in four-mathematical dimensions with the remaining two coordinates fixed. The analysis showed that SVRT calculation produced excellent results for reaction H + HOD(100)→HD + OH, when O-D stretching mode was excited.

Original language	English (US)
Pages (from-to)	10197-10200
Number of pages	4
Journal	Journal of Chemical Physics
Volume	116
Issue number	23
DOIs	https://doi.org/10.1063/1.1478691
State	Published - Jun 23 2002

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1478691

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title = "SVRT calculation for bond-selective reaction H+HOD→H2+OD, HD+OH",

abstract = "The bond-selective branching reaction H + HOD→H2 + OD, HD + OH on the Schatz-Elgersma potential energy surface was discussed using the semigrid vibrating rotor target (SVRT) model. The time-dependent wavepacket calculation was carried out using SVRT model in four-mathematical dimensions with the remaining two coordinates fixed. The analysis showed that SVRT calculation produced excellent results for reaction H + HOD(100)→HD + OH, when O-D stretching mode was excited.",

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AU - Zhang, Xin

AU - Han, Ke Li

AU - Zhang, John Z.H.

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Y1 - 2002/6/23

N2 - The bond-selective branching reaction H + HOD→H2 + OD, HD + OH on the Schatz-Elgersma potential energy surface was discussed using the semigrid vibrating rotor target (SVRT) model. The time-dependent wavepacket calculation was carried out using SVRT model in four-mathematical dimensions with the remaining two coordinates fixed. The analysis showed that SVRT calculation produced excellent results for reaction H + HOD(100)→HD + OH, when O-D stretching mode was excited.

AB - The bond-selective branching reaction H + HOD→H2 + OD, HD + OH on the Schatz-Elgersma potential energy surface was discussed using the semigrid vibrating rotor target (SVRT) model. The time-dependent wavepacket calculation was carried out using SVRT model in four-mathematical dimensions with the remaining two coordinates fixed. The analysis showed that SVRT calculation produced excellent results for reaction H + HOD(100)→HD + OH, when O-D stretching mode was excited.

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JF - Journal of Chemical Physics

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SVRT calculation for bond-selective reaction H+HOD→H₂+OD, HD+OH

Abstract

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