结构化学
結構化學
결구화학
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
2004年
7期
768-772
,共5页
刘奉岭%王海燕%于淑媛%李怀祥
劉奉嶺%王海燕%于淑媛%李懷祥
류봉령%왕해연%우숙원%리부상
The di-,tri-and tetra-cage coplanar cubanes have been studied at B3LYP/D95** and MP2/D95** levels,and their vibrational frequencies have been calculated at B3LYP/D95** level.All of these species have no imaginary vibrational frequency,so that each of the molecules is a mini-mum at the potential energy hypersurface.Many properties of the molecules,such as geometries,heats of formation and the first ionization potentials,have been studied in this paper.
