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学科主题物理化学
Exact coupled channel Quantum Dynamical Studies for the abstraction and exchange process of the H+H2O reaction
Fu BN(傅碧娜); Zhou Y(周勇); Zhang DH(张东辉)
会议名称XXIII International Symposium on Molecular Beams
会议日期2009-6-1
2009-06-01
会议地点中国
页码97/1
部门归属十一室
主办者中国科学院大连化学物理研究所
英文摘要Firstly, a full quantum dynamical study of the H+H2OH2+OH reaction for some initial states on an accurate ab initio interpolated potential energy surface (PES) denoted by YZCL2 PES [M. Yang, D. H. Zhang, M. A. Collins, and S.-Y. Lee, J. Chem. Phys., 2001 (114), 4759] was presented. The initial state-selected time-dependent wavepacket approach to an atom-triatom reaction was employed to calculate the total reaction probabilities and accurate integral cross sections without centrifugal sudden (CS) approximation by treating one OH bond in the H2O reactant as a spectator bond for H2O initially in the ground and several vibrationally excited states, including bending excited states, first stretching excited states, second stretching excited states. The reactivity enhancements from different initial states of the H2O reagent were presented and discussed in detail. Secondly, the initial state-selected time-dependent wave packet approach to an atom-triatom reaction in full dimensions was employed to study the exchange process for the H+H2O/HOD/D2O reaction with both bonds in the H2O/HOD/D2O reactant treated as reactive bonds on the YZCL2 PES. The total reaction probabilities and integral cross sections without CS approximation that can be treated as fully coupled-channel (CC) results were calculated. The reaction probabilities for the three reactions are not so smooth , with one prominent resonance peak just above the threshold and several resonance peaks here and there. These resonance structures are believed to associated with the shallow C3v minimum on the reaction path. The CS and CC integral cross sections behave rather smoothly and increase monotonically with the increasing of collision energy for the three reactions, while the CC integral cross sections behave a significant step structure, indicating a signature of some resonant state. The CC integral cross sections are larger than CS ones, indicating that the CS approximation does not work well for the three reactions. The CC quantum results with two reactive bonds are obtained for the first time by full dimensional quantum dynamical calculations for four-atom reactions.
语种中文
文献类型会议论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/113968
专题中国科学院大连化学物理研究所
通讯作者Zhang DH(张东辉)
推荐引用方式
GB/T 7714
Fu BN,Zhou Y,Zhang DH. Exact coupled channel Quantum Dynamical Studies for the abstraction and exchange process of the H+H2O reaction[C],2009:97/1.
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