中国物理B ›› 2005, Vol. 14 ›› Issue (8): 1622-1625.doi: 10.1088/1009-1963/14/8/028

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Electronic states of C20 isomers

张存华1, 范鲜红1, 闫冰1, 金明星1, 王志刚2, 潘守甫2   

  1. (1)Institute of Atomic and Molecular Physics, Jilin University,Changchun 130012, China; (2)Institute of Atomic and Molecular Physics, Jilin University,Changchun 130012, China;State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry Jilin University,Changchun 130023, China
  • 收稿日期:2005-01-21 修回日期:2005-02-28 出版日期:2005-07-13 发布日期:2005-07-13

Electronic states of C20 isomers

Wang Zhi-Gang (王志刚)ab, Zhang Cun-Hua (张存华)a, Fan Xian-Hong (范鲜红)a, Pan Shou-Fu (潘守甫)ab, Yan Bing (闫冰)a, Jin Ming-Xing (金明星)a   

  1. a Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China; b State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry Jilin University, Changchun 130023, China
  • Received:2005-01-21 Revised:2005-02-28 Online:2005-07-13 Published:2005-07-13

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摘要： Using quantum chemistry ab initio method, geometry optimization of the singlet and triplet electronic states are performed for three isomers (ring,bowl and cage structures) of C20. From the optimized geometries, MP2 calculation gives a result which does not agree with Hund's rule, i.e. the singlet state has a lower energy for all the three isomers. Further more,total charge densities and electrostatic potentials of three isomers are given by the UHF wavefunctions, the results indicate negative charges located in the central area of cage and bowl structures, and the bond character of ring structure is analysed.

关键词: C20 isomers, ab initio calculations, electronic states

Abstract: Using quantum chemistry ab initio method, geometry optimization of the singlet and triplet electronic states are performed for three isomers (ring,bowl and cage structures) of C20. From the optimized geometries, MP2 calculation gives a result which does not agree with Hund's rule, i.e. the singlet state has a lower energy for all the three isomers. Further more,total charge densities and electrostatic potentials of three isomers are given by the UHF wavefunctions, the results indicate negative charges located in the central area of cage and bowl structures, and the bond character of ring structure is analysed.

Key words: C20 isomers, ab initio calculations, electronic states

中图分类号:  (Spectroscopy and geometrical structure of clusters)

  • 36.40.Mr
33.15.Bh (General molecular conformation and symmetry; stereochemistry) 31.15.A- (Ab initio calculations) 31.15.xp (Perturbation theory) 33.15.Fm (Bond strengths, dissociation energies)