ENERGY-SPECTRA OF INFINITE PHENYLENES

被引：17
|
作者：
BAUMGARTEN, M
DIETZ, F
MULLEN, K
KARABUNARLIEV, S
TYUTYULKOV, N
机构：
[1] UNIV LEIPZIG,FAK CHEM & MINERAL,D-04103 LEIPZIG,GERMANY
[2] UNIV SOFIA,FAC CHEM,BU-1126 SOFIA,BULGARIA
来源：
CHEMICAL PHYSICS LETTERS | 1994年 / 221卷 / 1-2期
关键词：
D O I：
10.1016/0009-2614(94)87019-5
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：
The energy spectra of two topomers of infinite phenylenes: T (linear) and S (bent) are investigated theoretically. The band gap of topomer T (DELTAE(T)=2.12 eV) is due predominantly to electron correlation (DELTA(corr)=2.11 eV). This differs from the band gap of topomer S (DELTAE(S)=2.53 eV) which is determined by the topology (DELTA(top)=1.43 eV), geometry (DELTA(geom)=0.24 eV) and electron correlation (DELTA(corr)=1.91 eV). The topological features of both polymers are discussed.
引用
收藏
页码：71 / 74
页数：4
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