Accurate Time dependent Wavepacket Calculation of O(1D)+HCl Reaction

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Accurate Time dependent Wavepacket Calculation of O(¹D)+HCl Reaction

LIN Shiying¹, HAN Keli¹, ZHANG Zenghui²

¹National Key Laboratory of Molecular Reaction Dynamics, Chinese Academy of Sciences, Dalian, 116023; ²Department of Chemistry, New York University, New York, 10003, USA

Received:2000-07-13 Online:2001-03-20 Published:2001-03-20

O(¹D)+HCl反应的精确含时量子波包计算

林世鹰¹,韩克利¹,张增辉²

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，大连，116023；²纽约大学化学系，纽约，10003，美国

Abstract

Abstract: Accurate 3D time-dependent wavepacket calculation for the O(¹D)+HCl reaction has been carried out employing the BLRS potential energy surface(R Schinke.J Chem Phys, 1980, 80: 5510～5517). The calculated cross section values are close to the quasiclassical trajectory results and the rate constants are in excellent agreement with experimental results.

Key words: wavepacket, timedependent, potential energy surface, reaction cross section, reaction rate constant, ozone

摘要： 利用BLRS势能面(Schinke R.J Chem Phys, 1984, 80: 5510～5517)首次对O(¹D)+HCl反应进行了精确的三维含时量子波包计算。反应截面的计算结果与经典轨线结果符合得很好，反应速率的计算结果与实验结果也符合得非常好。

关键词: 波包, 含时, 势能面, 反应截面, 反应速率, 臭氧

CLC Number:

LIN Shiying,HAN Keli,ZHANG Zenghui. Accurate Time dependent Wavepacket Calculation of O(¹D)+HCl Reaction[J]. Acta Scientiarum Naturalium Universitatis Pekinensis.

林世鹰,韩克利,张增辉. O(¹D)+HCl反应的精确含时量子波包计算[J]. 北京大学学报（自然科学版）.

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Accurate Time dependent Wavepacket Calculation of O(¹D)+HCl Reaction

O(¹D)+HCl反应的精确含时量子波包计算

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