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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.
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页码：194 / &
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