ENERGY BAND STRUCTURE CALCULATIONS FOR POLY (A-T) AND POLY (G-C) IN SEMIEMPIRICAL SCF LCAO CRYSTAL ORBITAL APPROXIMATION

被引：27

作者：

AVERY, J

PACKER, J

LADIK, J

BICZO, G

机构：

[1] Chemistry Department, Imperial College of Sciences and Technology, London S.W.7., England

[2] Central Research Institute for Chemistry, the Hungarian Academy of Sciences, Budapest

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 1969年 / 29卷 / 02期

关键词：

D O I：

10.1016/0022-2852(69)90099-X

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The band structures of the periodic DNA models poly (A-T) and poly(G-C) were calculated in the semiempirical SCF LCAO Pariser-Parr-Pople crystal orbital approximation. According to the obtained results some bands including the valence band have a considerable width which justifies the delocalized treatment. Further the problem of excitation energy in an SCF crystal orbital scheme is discussed. © 1969.

引用

页码：194 / &

共 10 条

[1] SELF-CONSISTENT-FIELD TIGHT-BINDING TREATMENT OF POLYMERS .I. INFINITE 3-DIMENSIONAL CASE [J].