Quantum Wave Packet Studies on F+HBr Reaction  

作　　者：QUAN Wei-long TANG Ping-ying TANG Bi-yu HAN Ke-li 

机构地区：[1]Department of Physics, Institute of Modern Physics, Xiangtan University, Xiangtan 411105, P. R. China [2]School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, P. R. China [3]Center for Computational Chemistry and State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, P. R. China

出　　处：《Chemical Research in Chinese Universities》2007年第1期96-100,共5页高等学校化学研究（英文版）

基　　金：Supported by the Open Project Program of Key Laboratory of Advanced Materials &Rheological Properties, Ministry of Educa-tion, China(No KF0504)

摘　　要：Time-dependent quantum wave packet calculations were carried out for the F ＋ HBr reaction on the latest London-Erying-Polanyi-Sato potential energy surface constructed by Persky et al. The calculated reaction probabilities dramatically increase near the zero collision energy and then slightly decrease with increasing collision energy, which corresponds well to the behavior of a barrierless reaction. The effects of reagent HBr excitation were examined, it is shown that both the vibrational and the rotational excitations of reagent HBr have a negative effect on the reactivity of F ＋ HBr. The integral cross-section for the ground state of the reagent HBr decreases at a low collision energy and then becomes plat with increasing collision energy, which is reasonable for the feasibility of such an exothermal reaction. The rate constant that was obtained is slightly higher than that obtained in the quasi-classical trajectory calculation.Time-dependent quantum wave packet calculations were carried out for the F ＋ HBr reaction on the latest London-Erying-Polanyi-Sato potential energy surface constructed by Persky et al. The calculated reaction probabilities dramatically increase near the zero collision energy and then slightly decrease with increasing collision energy, which corresponds well to the behavior of a barrierless reaction. The effects of reagent HBr excitation were examined, it is shown that both the vibrational and the rotational excitations of reagent HBr have a negative effect on the reactivity of F ＋ HBr. The integral cross-section for the ground state of the reagent HBr decreases at a low collision energy and then becomes plat with increasing collision energy, which is reasonable for the feasibility of such an exothermal reaction. The rate constant that was obtained is slightly higher than that obtained in the quasi-classical trajectory calculation.

关 键 词：Barrierless reaction Reaction cross-section Rate constant Ro-vibrational excitation 

分 类 号：TN248.5[电子电信—物理电子学]