Acta Scientiarum Naturalium Universitatis Pekinensis

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

LIN Shiying1, HAN Keli1, ZHANG Zenghui2   

  1. 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



  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,大连,116023;2纽约大学化学系,纽约,10003,美国

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

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