中国物理B ›› 2005, Vol. 14 ›› Issue (8): 1622-1625.doi: 10.1088/1009-1963/14/8/028
张存华1, 范鲜红1, 闫冰1, 金明星1, 王志刚2, 潘守甫2
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
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.
中图分类号: (Spectroscopy and geometrical structure of clusters)