STRUCTURE AND CHARGE-DISTRIBUTION OF MULTIPLY-CHARGED C-70

被引：16

作者：

RODUNER, E ^{[1
]}

REID, ID ^{[1
]}

机构：

[1] PAUL SCHERRER INST,CH-5232 VILLIGEN,SWITZERLAND

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 223卷 / 03期

关键词：

D O I：

10.1016/0009-2614(94)00443-9

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：

Spin-restricted Hartree-Fock molecular orbitals calculations have been performed for C70n (-6 less-than-or-equal-to n less-than-or-equal-to +6) at a MNDO type semi-empirical level based on the PM3 parameterization. The optimized geometries reveal interesting variations in bond lengths. The neutral molecule and the triplet states of the two ions with n = +/-4 have D5h, symmetry, the other ions have lower symmetry. Significant charge polarization results in molecular electric quadrupole moments. The consequences of structure and of charge distribution with respect to selectivity towards chemical reaction and to packing in the solid state are discussed.

引用

页码：149 / 154

页数：6

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