Structure, bonding, and energetics of C72- isomers

被引:15
作者
Dolgounitcheva, O [1 ]
Zakrzewski, VG [1 ]
Ortiz, JV [1 ]
机构
[1] Kansas State Univ, Dept Chem, Manhattan, KS 66506 USA
关键词
D O I
10.1063/1.476543
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Several isomers of C-7(2-) were studied with electron correlation methods and augmented, correlation-consistent basis sets. All are thermodynamically stable with respect to dissociation into C-5(-) and C-2(-) anions. Isomerization energies are less than5 kcal/mol at the highest level of theory. Vertical and adiabatic electron detachment energies are positive for the D-3h form of C-7(2-). Linear, carbene, bridged-chain, and chain-ring isomers are considered as well. Feynman-Dyson amplitudes connecting dianionic and anionic states reveal extensive delocalization of the least bound electrons. (C) 1998 American Institute of Physics. [S0021-9606(98)30225-1].
引用
收藏
页码:87 / 93
页数:7
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