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
相关论文
共 50 条
  • [41] ELECTRONIC-STRUCTURE AND VALENCE-BOND BAND-STRUCTURE OF CUPRATE SUPERCONDUCTING MATERIALS
    GUO, YJ
    LANGLOIS, JM
    GODDARD, WA
    SCIENCE, 1988, 239 (4842) : 896 - 899
  • [42] ELECTRONIC-STRUCTURE OF UNSTABLE INTERMEDIATES .4. ELECTRONIC-STRUCTURE OF NCO
    THOMSON, C
    WISHART, BJ
    THEORETICA CHIMICA ACTA, 1974, 35 (03): : 261 - 265
  • [43] ELECTRONIC-STRUCTURE OF UNSTABLE INTERMEDIATES .3. ELECTRONIC-STRUCTURE OF OCC
    THOMSON, C
    WISHART, BJ
    THEORETICA CHIMICA ACTA, 1973, 31 (04): : 347 - 353
  • [44] STRUCTURE AND ELECTRONIC-STRUCTURE OF POLYACENE
    KERTESZ, M
    LEE, YS
    STEWART, JJP
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1989, 35 (02) : 305 - 313
  • [45] ELECTRONIC-STRUCTURE OF MNO
    PINCHEMEL, B
    SCHAMPS, J
    CHEMICAL PHYSICS, 1976, 18 (3-4) : 481 - 489
  • [46] ELECTRONIC-STRUCTURE OF AMINODIBORANE
    ARMSTRONG, DR
    INORGANICA CHIMICA ACTA, 1976, 18 (02) : 145 - 146
  • [47] ELECTRONIC-STRUCTURE OF GASE
    SCHLUTER, M
    NUOVO CIMENTO DELLA SOCIETA ITALIANA DI FISICA B-GENERAL PHYSICS RELATIVITY ASTRONOMY AND MATHEMATICAL PHYSICS AND METHODS, 1973, B 13 (02): : 313 - 360
  • [48] ELECTRONIC-STRUCTURE OF TCNQ
    NIELSEN, P
    LIPARI, NO
    RITSKO, JJ
    EPSTEIN, AJ
    SANDMAN, DJ
    BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1976, 21 (03): : 228 - 228
  • [49] ELECTRONIC-STRUCTURE OF FEXO
    FUJIMORI, A
    KIMIZUKA, N
    TANIGUCHI, M
    SUGA, S
    PHYSICAL REVIEW B, 1987, 36 (12): : 6691 - 6694
  • [50] ELECTRONIC-STRUCTURE OF DIBENZOTETRATHIAFULVALENE
    SPANGETLARSEN, J
    GLEITER, R
    HUNIG, S
    CHEMICAL PHYSICS LETTERS, 1976, 37 (01) : 29 - 32
12345