标题:Adiabatic and non-adiabatic quantum dynamics calculation of O(1D) + D2→ OD + D reaction
作者:Sun, Zhaopeng ;Lin, Shi Ying ;Zheng, Yujun
作者机构:[Sun, Zhaopeng ;Lin, Shi Ying ;Zheng, Yujun ] School of Physics, Shandong University, Jinan 250100, China
通讯作者:Sun, Z.
来源:Journal of Chemical Physics
出版年:2011
卷:135
期:23
DOI:10.1063/1.3668084
摘要:Adiabatic (1A′ or 1A″ state) and non-adiabatic (2A′1A′ states) quantum dynamics calculations have been carried out for the title reaction (O(1D) + D2→ OD + D) to obtain the initial state-specified (vi= 0, ji= 0) integral cross section and rate constant using the potential energy surfaces of Dobbyn and Knowles. A total of 50 partial wave contributions have been calculated using the Chebyshev wave packet method with full Coriolis coupling to achieve convergence up to the collision energy of 0.28 eV. The total integral cross section and rate constant are in excellent agreement with experimental as well as quasi-classical trajectory results. Contributions from the adiabatic pathway of the 1A″ state and the non-adiabatic pathway of the 2A′/1A′ states, increase significantly with the collision energy. Compared to the O(1D) + H2system, the kinetic isotope effect (k(D)/k(H)) is found to be nearly temperature independent above 100 K and its value of 0.77 ± 0.01 shows excellent agreement with the experimental result of 0.81. © 2011 American Institute of Physics.
收录类别:EI
资源类型:期刊论文
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