THEORETICAL-STUDY OF PYRROLE OLIGOMERS - ELECTRONIC EXCITATIONS, RELAXATION ENERGIES, AND NONLINEAR-OPTICAL PROPERTIES

被引:27
作者
BELJONNE, D
BREDAS, JL
机构
[1] Service de Chimie des Matériaux Nouveaux, Centre de Recherche en Electronique et Photonique Moléculaires, Université de Mons Hainaut, B-7000 Mons, Place du Parc
来源
PHYSICAL REVIEW B | 1994年 / 50卷 / 05期
关键词
D O I
10.1103/PhysRevB.50.2841
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We calculate the vertical-transition energies from the ground state to the lowest singlet excited states of pyrrole oligomers containing up to seven rings, by means of different configuration interaction techniques. Special attention is paid to the evolution with chain length of the ordering of the lowest two excited states. The geometry-relaxation phenomena in the 1B and 2A states are modeled on the basis of the formation of bipolaron-type defects. The chain-length dependence of the third-order polarizability gamma as well as the two-photon absorption and third-harmonic generation spectra are evaluated from a sum-over-states approach.
引用
收藏
页码:2841 / 2849
页数:9
相关论文
共 58 条
  • [51] ELECTRONIC EXCITATIONS IN FINITE AND INFINITE POLYENES
    TAVAN, P
    SCHULTEN, K
    [J]. PHYSICAL REVIEW B, 1987, 36 (08): : 4337 - 4358
  • [52] THE LOW-LYING ELECTRONIC EXCITATIONS IN LONG POLYENES - A PPP-MRD-CL STUDY
    TAVAN, P
    SCHULTEN, K
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (11) : 6602 - 6609
  • [53] KINETICS OF OXIDATION OF POLYPYRROLE-COATED TRANSPARENT ELECTRODES BY INSITU LINEAR SWEEP VOLTAMMETRY AND SPECTROSCOPY
    TEZUKA, Y
    AOKI, K
    SHINOZAKI, K
    [J]. SYNTHETIC METALS, 1989, 30 (03) : 369 - 379
  • [54] PHOTOGENERATION OF CONFINED SOLITON PAIRS (BIPOLARONS) IN POLYTHIOPHENE
    VARDENY, Z
    EHRENFREUND, E
    BRAFMAN, O
    NOWAK, M
    SCHAFFER, H
    HEEGER, AJ
    WUDL, F
    [J]. PHYSICAL REVIEW LETTERS, 1986, 56 (06) : 671 - 674
  • [55] PROBLEMS IN THE COMPARISON OF THEORETICAL AND EXPERIMENTAL HYPERPOLARIZABILITIES
    WILLETTS, A
    RICE, JE
    BURLAND, DM
    SHELTON, DP
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (10) : 7590 - 7599
  • [56] OPTICAL STUDY OF POLYPYRROLE PERCHLORATE
    YAKUSHI, K
    LAUCHLAN, LJ
    CLARKE, TC
    STREET, GB
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (10) : 4774 - 4778
  • [57] ZHOU QL, 1991, NATO ADV SCI I E-APP, V194, P239
  • [58] WELL-DEFINED PYRROLE OLIGOMERS - ELECTROCHEMICAL AND UV VIS STUDIES
    ZOTTI, G
    MARTINA, S
    WEGNER, G
    SCHLUTER, AD
    [J]. ADVANCED MATERIALS, 1992, 4 (12) : 798 - 801