中国物理B ›› 2005, Vol. 14 ›› Issue (6): 1101-1107.doi: 10.1088/1009-1963/14/6/008

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Hybrid CIS-DFT method to study electric field effects on electronic excited states of ethylene

陈晓军1, 马美仲2, 徐国亮2, 张永彬2, 毛化平2, 谌晓洪2, 朱正和3   

  1. (1)China Academy of Engineering Physics, Mianyang, 621900, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China; (3)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China；College of Physics and Eelectronic Engineering, Yantai Normal University, Yantai, 264025, China
  • 收稿日期:2004-04-16 修回日期:2005-02-22 出版日期:2005-05-27 发布日期:2005-05-27
  • 基金资助:
    国家自然科学基金资助（10376022）

Hybrid CIS-DFT method to study electric field effects on electronic excited states of ethylene

Ma Mei-Zhong (马美仲)ab, Zhu Zheng-He (朱正和)a, Chen Xiao-Jun (陈晓军)c, Xu Guo-Liang (徐国亮)a, Zhang Yong-Bin (张永彬)a, Mao Hua-Ping (毛化平)a, Shen Xiao-Hong (谌晓洪)a   

  1. a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b College of Physics and Eelectronic Engineering, Yantai Normal University, Yantai 264025, China; c China Academy of Engineering Physics, Mianyang 621900, China
  • Received:2004-04-16 Revised:2005-02-22 Online:2005-05-27 Published:2005-05-27
  • Supported by:
    国家自然科学基金资助（10376022）

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摘要： The present work is devoted to the study of the effects of external dipole electric field on the molecular structure of ethylene using a hybrid method which combines the single-excitation configuration interactions (CIS) with density functional theory(DFT), i.e. CIS-DFT(B3LYP). It is found that the effects of electric dipole field on the molecular geometry (D2h, D2d and C2v), dipole moment, transition dipole moment, polarizability and, particularly, excitation energy of ethylene are rather remarkable. The advantages of hybrid CIS-DFT method are that it can determine the symmetry of molecule and the correct order of excitation as well as the Molecular Orbital(MO) electron configuration, thereby the electronic excitation states of ethylene are easily derived out, and most of them are in agreement with those obtained in experiments or references. It may be the first time the effects of external electric field on ethylene molecule have been considered. Compared with other ab initio methods, the CIS-DFT method is relatively accurate and low in computation cost. We expect that it can be used to study other closed-shell molecules.

关键词: excited state, hybrid CIS-DFT method, electric dipole field

Abstract: The present work is devoted to the study of the effects of external dipole electric field on the molecular structure of ethylene using a hybrid method which combines the single-excitation configuration interactions (CIS) with density functional theory(DFT), i.e. CIS-DFT(B3LYP). It is found that the effects of electric dipole field on the molecular geometry (D2h, D2d and C2v), dipole moment, transition dipole moment, polarizability and, particularly, excitation energy of ethylene are rather remarkable. The advantages of hybrid CIS-DFT method are that it can determine the symmetry of molecule and the correct order of excitation as well as the Molecular Orbital(MO) electron configuration, thereby the electronic excitation states of ethylene are easily derived out, and most of them are in agreement with those obtained in experiments or references. It may be the first time the effects of external electric field on ethylene molecule have been considered. Compared with other ab initio methods, the CIS-DFT method is relatively accurate and low in computation cost. We expect that it can be used to study other closed-shell molecules.

Key words: excited state, hybrid CIS-DFT method, electric dipole field

中图分类号: 

  • 31.15.E-
31.15.vq (Electron correlation calculations for polyatomic molecules) 33.15.Bh (General molecular conformation and symmetry; stereochemistry) 33.15.Kr (Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility)