ELECTRONIC-STRUCTURE OF C-60 IN A SPHERICAL BASIS

被引：42
|
作者：
YABANA, K
BERTSCH, GF
机构：
[1] UNIV WASHINGTON,NATL INST NUCL THEORY,SEATTLE,WA 98195
[2] NIIGATA UNIV,DEPT PHYS,NIIGATA 95021,JAPAN
来源：
PHYSICA SCRIPTA | 1993年 / 48卷 / 05期
关键词：
D O I：
10.1088/0031-8949/48/5/022
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The electronic structure of C60 molecule is calculated in a spherical representation, starting from the self-consistent solution of the Kohn-Sham equation in the field of a positively charged shell. When an icosahedral perturbing field is added to the Hamiltonian, it is possible to reproduce quite accurately the spectrum obtained with self-consistent calculations in a large basis. The advantage of our wave function is its relative simplicity due to the separation of radial and angular coordinates. We apply the model to the dipole response, obtain more structure and a more spread out strength function than in previous treatments.
引用
收藏
页码：633 / 637
页数：5
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