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Differential Cross Sections for the H+D2O→HD+OD Reaction: a Full Dimensional State-to-State Quantum Dynamics Study
Zhi-qiang Zhao1,2, Shu Liu1, Dong H. Zhang1
1.State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China;2.University of Chinese Academy of Sciences, Beijing 100049, China
Abstract:
The time-dependent wave-packet method was employed to calculate the first full-dimensional state-to-state differential cross sections (DCS) for the title reaction with D2O in the ground and the first symmetric (100) and asymmetric stretching (001) excited states. The calculated DCSs for these three initial states are strongly backward peaked at low collision energies. With the increase of collision energy, these DCSs become increasingly broader with the peak position shifting gradually to a smaller angle, consistent with the fact that the title reaction is a direct reaction via an abstraction mechanism. It is found that the (100) and (001) states not only have roughly the same integral cross sections, but also have essentially identical DCS, which are very close to that for the ground state at the same total energy of reaction. The reaction produces a small fraction of OD in the v=1 state, with the population close to the relative reactivity between the ground and vibrationally excited states, therefore confirming the experimental result of Zare et al. and the local mode picture[J. Phys. Chem. 97, 2204 (1993)]. Unexpectedly, the stretching excitation reduces the rotation excitation of product HD at the same total energy.
Key words:  State-to-state  Differential cross section  Time-dependent wave-packet method
FundProject:This work was supported by the National Natural Science Foundation of China (No.21403223,No.21433009,and No.91221301),the Ministry of Science and Technology of China (No.2013CB834601),and the Chinese Academy of Sciences.
H+D2O→HD+OD反应的微分截面:一种全维态-态量子动力学计算
赵志强1,2, 刘舒1, 张东辉1
1.中国科学院大连化学物理研究所, 分子反应动力学国家重点实验室和理论与计算化学中心, 大连 116023;2.中国科学院大学, 北京 100049
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DOI:10.1063/1674-0068/30/cjcp1608163
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