ABINITIO MO CALCULATIONS ON THE ELECTRONIC AND GEOMETRIC STRUCTURE OF FULLERENE DICATIONS, C-60(2+), AND THE DOUBLE-IONIZATION ENERGY OF C-60

被引：25

作者：

HRUSAK, J ^{[1
]}

SCHWARZ, H ^{[1
]}

机构：

[1] TECH UNIV BERLIN,INST ORGAN CHEM,STR 17 JUNI 135,W-1000 BERLIN 12,GERMANY

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 205卷 / 2-3期

关键词：

D O I：

10.1016/0009-2614(93)89227-9

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：

Ab initio SCF calculations have been performed to determine the equilibrium geometry of the doubly charged fullerene, C60(2)+. A significant Jahn-Teller distortion is found to be operative. The adiabatic double-ionization energy for the process C60(I(h)) --> C60(2)+ (D5d) is calculated to be IE(a) = 18.9 eV; this number is in pleasing agreement with the recently determined energy of 19.0 eV. Our calculated vertical double-ionization energy of IE(V) = 19.6 compares well with the result of a photon ionization experiment, 19.5 eV.

引用

页码：187 / 190

页数：4

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