Quantum dynamics study of the reaction HD+OH→H+DOH, D+HOH

Accurate time-dependent (TD) quantum wavepacket calculations are reported for the combustion reaction HD+OH. Due to the lack of symmetry, the HD+OH reaction has roughly twice the number of channels of the corresponding H2+OH reaction and produces two distinguishable products–HOH and HOD. In order to...

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Veröffentlicht in:Journal of Chemical Physics 1995-05, Vol.102 (19), p.7400-7408
Hauptverfasser: Zhang, Dong H., Zhang, John Z. H., Zhang, Yici, Wang, Dunyou, Zhang, Qinggang
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container_end_page 7408
container_issue 19
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container_title Journal of Chemical Physics
container_volume 102
creator Zhang, Dong H.
Zhang, John Z. H.
Zhang, Yici
Wang, Dunyou
Zhang, Qinggang
description Accurate time-dependent (TD) quantum wavepacket calculations are reported for the combustion reaction HD+OH. Due to the lack of symmetry, the HD+OH reaction has roughly twice the number of channels of the corresponding H2+OH reaction and produces two distinguishable products–HOH and HOD. In order to make the TD calculation possible on workstations with limited memories, we employed a normalized quadrature scheme in the wavepacket propagation by the split-operator propagator. The normalized quadrature scheme eliminates the need to store large matrices during the wavepacket propagation while preserving the unitarity of the split-operator propagator and producing numerically stable results. This approach made TD dynamics calculations possible on small-memory workstations for the title reaction and for other polyatomic reactions. Reaction probabilities, cross sections, rate constants, and reaction branching ratios are reported in this paper for the title reaction. The observed strong dependence of the reaction probabilities on the reactive HD rotation and the relative weak dependence on the nonreactive OH rotation are explained in terms of a steric effect. The isotope effect in the branching ratio is examined and physical explanation is given for the observed branching ratio at low and high kinetic energies.
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This approach made TD dynamics calculations possible on small-memory workstations for the title reaction and for other polyatomic reactions. Reaction probabilities, cross sections, rate constants, and reaction branching ratios are reported in this paper for the title reaction. The observed strong dependence of the reaction probabilities on the reactive HD rotation and the relative weak dependence on the nonreactive OH rotation are explained in terms of a steric effect. 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This approach made TD dynamics calculations possible on small-memory workstations for the title reaction and for other polyatomic reactions. Reaction probabilities, cross sections, rate constants, and reaction branching ratios are reported in this paper for the title reaction. The observed strong dependence of the reaction probabilities on the reactive HD rotation and the relative weak dependence on the nonreactive OH rotation are explained in terms of a steric effect. 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H.</creatorcontrib><creatorcontrib>Zhang, Yici</creatorcontrib><creatorcontrib>Wang, Dunyou</creatorcontrib><creatorcontrib>Zhang, Qinggang</creatorcontrib><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>Journal of Chemical Physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zhang, Dong H.</au><au>Zhang, John Z. H.</au><au>Zhang, Yici</au><au>Wang, Dunyou</au><au>Zhang, Qinggang</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Quantum dynamics study of the reaction HD+OH→H+DOH, D+HOH</atitle><jtitle>Journal of Chemical Physics</jtitle><date>1995-05-15</date><risdate>1995</risdate><volume>102</volume><issue>19</issue><spage>7400</spage><epage>7408</epage><pages>7400-7408</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><abstract>Accurate time-dependent (TD) quantum wavepacket calculations are reported for the combustion reaction HD+OH. Due to the lack of symmetry, the HD+OH reaction has roughly twice the number of channels of the corresponding H2+OH reaction and produces two distinguishable products–HOH and HOD. In order to make the TD calculation possible on workstations with limited memories, we employed a normalized quadrature scheme in the wavepacket propagation by the split-operator propagator. The normalized quadrature scheme eliminates the need to store large matrices during the wavepacket propagation while preserving the unitarity of the split-operator propagator and producing numerically stable results. This approach made TD dynamics calculations possible on small-memory workstations for the title reaction and for other polyatomic reactions. Reaction probabilities, cross sections, rate constants, and reaction branching ratios are reported in this paper for the title reaction. The observed strong dependence of the reaction probabilities on the reactive HD rotation and the relative weak dependence on the nonreactive OH rotation are explained in terms of a steric effect. The isotope effect in the branching ratio is examined and physical explanation is given for the observed branching ratio at low and high kinetic energies.</abstract><cop>United States</cop><doi>10.1063/1.469052</doi><tpages>9</tpages></addata></record>
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subjects 40 CHEMISTRY
BRANCHING RATIO
CHEMICAL REACTION KINETICS
CHEMICAL REACTION YIELD
COMBUSTION
COMBUSTION KINETICS
COMBUSTION PRODUCTS
COMPUTERIZED SIMULATION
CROSS SECTIONS
DEUTERIUM
DYNAMICS
HEAVY WATER
HYDROGEN
HYDROGEN DEUTERIDE
HYDROXYL RADICALS
ONE-DIMENSIONAL CALCULATIONS
QUANTUM MECHANICS
WATER
title Quantum dynamics study of the reaction HD+OH→H+DOH, D+HOH
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