高等学校化学学报

高等学校化学学报 ›› 2000, Vol. 21 ›› Issue (12): 1884.

• 论文 • 上一篇    下一篇

SO2基态势能面和振转能级的理论研究

徐定国, 卢语晖, 谢代前, 鄢国森   

  1. 四川大学化学系, 成都 610064
  • 收稿日期:1999-10-14 出版日期:2000-12-24 发布日期:2000-12-24
  • 通讯作者: 谢代前(1964年出生),男,教授,博士生导师,从事分子光谱基础研究.
  • 基金资助:

    国家自然科学基金(批准号:29892162);国家教委博士学科点专项基金资助

Theoretical Studies on the Potential Energy Surface and Rovibrational States for the Electronic Ground State of SO2

XU Ding-Guo, LU Yu-Hui, XIE Dai-Qian, YAN Guo-Sen   

  1. Department of Chemistry, Sichuan University, Chengdu 610064, China
  • Received:1999-10-14 Online:2000-12-24 Published:2000-12-24

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摘要： 在键长-键角坐标下,精确求解SO2的核振动方程,并通过与实验数据比较来优化势能参数,由所得势能面计算得到38个振动能级,与实验值相比,均方根误差为0.93cm-1.计算了34SO2的部分振动能级以及32SO2的J=6以下的部分振动能级,所得结果均与实验值较为吻合

关键词: SO2分子, 振转能级, 势能面

Abstract: Apotential energy surface for the electronic ground state of sulfur dioxide was optimized by using a variational procedure with the exact vibrational Hamiltonian in the bond length-bond angle coordinates.In the optimization, the ab initio force field of Martin is taken as the starting point, and the observed vibrational band origins up to6 500 cm-1are involved.The root mean square error of this fit for the38observed vibrational energy levels is0.93 cm-1. In order to test the refined potential, the vibrational energy levels for the isotopomer34 SO2were calculated and compared with the observed values and other theoretical results.The rovibrational energy levels up to J =6 were also calculated and compared with the observed values

Key words: SO2, Rovibrational energy levels, Potential energy surface

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