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化学学报
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化学学报 ›› 2004, Vol. 62 ›› Issue (1): 5-9. 上一篇    下一篇

研究论文

Xe-N2O复合物的分子间势能面和振转光谱的理论研究

陈军宪1, 朱华1, 谢代前1,2, 鄢国森1   

  1. 1. 四川大学化学学院, 成都, 610064;
    2. 南京大学理论与计算化学研究所, 化学系, 南京, 210093
  • 投稿日期:2003-06-12 修回日期:2003-08-18 发布日期:2014-01-26
  • 通讯作者: 谢代前 E-mail::E-mail:dqxie@nju.edu.cn;Fax:025-3596131
  • 基金资助:

    国家自然科学基金(No.20173036)、高校优秀青年教师奖和南京大学引进人才启动基金资助项目.

Ab initio Potential Energy Surface and Rovibrational Spectra of Xe-N2O

CHEN Jun-Xiana1, ZHU Huaa1, XIE Dai-Qian1,2, Yan Guo-Sena1   

  1. 1. Department of Chemistry, Sichuan University, Chengdu 610064;
    2. Institute of Theoretical and Computational Chemistry, Department of Chemistry, Nanjing University, Nanjing 210093
  • Received:2003-06-12 Revised:2003-08-18 Published:2014-01-26

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采用CCSD(T)方法研究了范德华分子体系Xe-N2O复合物的势能面和振转光谱性质.研究表明,该势能面有两个极小点,分别对应T构型和线性Xe-ONN构型.采用离散变量表象和Lanczos算法计算了体系的振转能级.计算结果表明,CCSD(T)势能面支持97个振动束缚态,并对能级进行了指认.计算得到的Xe-N2O转动跃迁频率与实验值吻合得很好.

关键词: Xe-N2O, 势能面, 振转能级, 跃迁频率

The intermolecular potential energy surface of Xe-N2O has been calculated at CCSD(T) level with the AREP basis set for Xe and cc-pVTZ basis set for N and O. Two local potential minima were found to be located at the T-shaped Xe-N2O and linear Xe-ONN geometries. The rovibrational energy levels were obtained in the Jacobi coordinates using the Lanczos algorithm and discrete variable representation. The calculated results show that the CCSD(T) potential supports 97 vibrational bound states of Xe-N2O complexes. The calculated rotational transition frequencies were very close to the observed values.

Key words: Xe-N2O, potential energy surface, rovibrational energy level, transition frequency