On molecular orbitals for band structure calculations

被引:8
作者
Mathur, S. C. [1 ]
Singh, D. C. [1 ]
机构
[1] Indian Inst Technol, Dept Phys, New Delhi 29, India
关键词
D O I
10.1016/0009-2614(70)85017-5
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
A method of constructing molecular orbitals using SCF AO's has been reported for conjugated hydrocarbons without heteroatoms. It has been suggested that the MO's so constructed are Suitable for band-structure calculations. MO's for anthracene are reported.
引用
收藏
页码:249 / 252
页数:4
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