ELECTRON CORRELATION-EFFECTS ON THE ENERGY-BAND STRUCTURE OF POLYGLYCINE

被引：0
作者：
OTTO, P
SUTJIANTO, A
机构：
[1] UNIV ERLANGEN NURNBERG, NATL FDN CANC RES LAB, W-8520 ERLANGEN, GERMANY
[2] INST TEKNOL BANDUNG, DEPT PHYS, BANDUNG, INDONESIA
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1991年 / 77卷
关键词：
D O I：
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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：
We have investigated the quasi-particle energy band structure of polyglycine in dependence of the subspaces defining the occupied and virtual states. Even energetically high-lying bands having the appropriate symmetry have to be taken into account for the virtual double excitations in the perturbation theoretical approach in second order according to the Moller-Plesset scheme. The Hartree-Fock fundamental band gap of 14.4 eV is reduced to 9.9 eV as a result of the electron correlation corrections.
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页码：277 / 282
页数：6
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