BOND ALTERNATION AND ELECTRONIC-STRUCTURE OF POLY(PERINAPHTHALENE)

被引：34
|
作者：
KARABUNARLIEV, S
BAUMGARTEN, M
MULLEN, K
TYUTYULKOV, N
机构：
[1] BURGAS UNIV TECHNOL,DEPT PHYS,BU-8010 BURGAS,BULGARIA
[2] UNIV SOFIA,DEPT CHEM,BU-1126 SOFIA,BULGARIA
来源：
CHEMICAL PHYSICS | 1994年 / 179卷 / 03期
关键词：
D O I：
10.1016/0301-0104(94)87018-7
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：
It is shown on the Hartree-Fock level of theory that Peierls distortions of two different bond alternation patterns are possible for poly (perinaphthalene). In the structurally related oligomeric systems, the stabilization of a given type of bond length distortion results from the boundary conditions as imposed by different end groups. For the polymer, the re-re electron interaction is found to give preference to the bond alternation observed in oligorylenes. Nevertheless, the adiabatic potential energy surface has a double-well shape, with two almost degenerate minima separated by a low potential barrier.
引用
收藏
页码：421 / 430
页数：10
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