高等学校化学学报

高等学校化学学报 ›› 1999, Vol. 20 ›› Issue (8): 1291.

• 论文 • 上一篇    下一篇

CO2势能面和振动激发态的理论研究

卢语晖1, 先晖1,2, 谢代前1, 鄢国森1   

  1. 1. 四川大学化学系, 成都 610064;
    2. 厦门大学化学系, 厦门 361005
  • 收稿日期:1998-05-13 出版日期:1999-08-24 发布日期:1999-08-24
  • 通讯作者: 谢代前
  • 作者简介:卢语晖,男,25岁,博士研究生
  • 基金资助:

    国家自然科学基金(批准号:29706115);国家教育部博士点基金(批准号:97061002)资助

Theoretical Study for Potential Energy Surface and Vibrational Excited States of CO2

LU Yu-Hui1, XIAN Hui1,2, XIE Dai-Qian1, YAN Guo-Sen1   

  1. 1. Department of Chemistry, Sichuan University, Chengdu 610064, China;
    2. Department of Chemistry, Xiamen University, Xiamen 361005, China
  • Received:1998-05-13 Online:1999-08-24 Published:1999-08-24

PDF (PC)

摘要： 采用振动自洽场-组态相互作用(SCF-CI)方法通过实验振动光谱优化了CO2分子的势能函数,由该势能函数计算得到的纯振动光谱数据与实验值相比,所有能级的误差均在4cm-1以内,均方根偏差为1.50cm-1,所预测的Π态振转光谱也与实验值很接近.

关键词: CO2分子, 势能面, 振动激发态

Abstract: The potential energy surface for the electronic ground state of the CO2 molecule was optimized by using the self-consistent field-configuration interaction method and involving the 49 observed vibrational energy levels below 20000 cm-1. The root-mean-square error of this fitting is 1.50 cm-1. The rovibrational energy levels for the Σ and Π vibrational states are calculated to test the refined potential.

Key words: CO2, Potential energy surface, Vibrational excited state

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