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
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
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.
Received: 21 January 2005
Revised: 28 February 2005
Accepted manuscript online:
PACS:
36.40.Mr
(Spectroscopy and geometrical structure of clusters)
Wang Zhi-Gang (王志刚), Zhang Cun-Hua (张存华), Fan Xian-Hong (范鲜红), Pan Shou-Fu (潘守甫), Yan Bing (闫冰), Jin Ming-Xing (金明星) Electronic states of C20 isomers 2005 Chinese Physics 14 1622
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