Acta Chimica Sinica ›› 2005, Vol. 63 ›› Issue (4): 263-268. Previous Articles     Next Articles

Original Articles

OH自由基的高精度量子化学研究

马海涛1,2, 边文生*,2, 郑世钧1, 孟令鹏*,1   

  1. (1河北师范大学化学学院计算量化研究所 石家庄 050091)
    (2中国科学院化学研究所 分子反应动力学国家重点实验室 北京 100080)
  • 投稿日期:2004-09-20 修回日期:2004-10-29 发布日期:2010-12-10
  • 通讯作者: 边文生, 孟令鹏

Highly Accurate Quantum Chemical Study of the OH Radical

MA Hai-Tao1, 2, BIAN Wen-Sheng*, 2,ZHENG Shi-Jun1, MENG Ling-Peng*,1   

  1. (1 Institute of Computational Quantum Chemistry, Hebei Normal University, Shijiazhuang 050091)
  • Received:2004-09-20 Revised:2004-10-29 Published:2010-12-10
  • Contact: BIAN Wen-Sheng, MENG Ling-Peng

Two potential energy curves for the ground electronic state X2Π and the first excited electronic state A2Σ+ of OH radical have been calculated using the internally contracted multiconfiguration-reference configuration interaction (IC-MRCI) method including Davidson correction. And they were fitted to analytical potential energy functions using the Murrell-Sorbie potential function to deduce the spectroscopic parameters: equilibrium bond length Re, rotation coupling constant ωe, anharmonic constant ωeχe, equilibrium rotation constant Be and vibration-rotation coupling constant αe. These constants and higher-order anharmonic constant ωeYe were also calculated by POLFIT. Most of the values obtained are in excellent agreement with experimental results. The calculated dissociation energy D0 for OH(X2Π) is 35568.86 cm-1, which is in excellent agreement with the recent experimental value (35565±30) cm-1. The calculated dissociation energy D0 for OH(A2Σ+) is 18953.93 cm-1. The calculated vertically excited energy from the ground state X2Π (v=0) to the first excited state A2Σ+ (ν=0) is 32496.42 cm-1.

Key words: OH radical, IC-MRCI, spectroscopic parameter, dissociation energy