Interpretation of finite-field molecular cubic polarizability via real-space contributions:: application to π-conjugated oligomers

被引：7
作者：
Geskin, VM
Brédas, JL
机构：
[1] Univ Mons, Serv Chim Mat Nouveaux, Ctr Rech Elect & Photon Mol, B-7000 Mons, Belgium
[2] Univ Arizona, Dept Chem, Tucson, AZ 85721 USA
来源：
SYNTHETIC METALS | 2001年 / 116卷 / 1-3期
关键词：
semiempirical models and model calculations; models of nonlinear phenomena;
D O I：
10.1016/S0379-6779(00)00465-3
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A partitioning scheme for the molecular cubic polarizability gamma in terms of local atomic contributions is further developed and applied to long organic conjugated molecules. We discuss, in chemically-oriented terms, the origin of the high nonresonant cubic response in polyenes and its enhancement upon push-pull substitution due to the mutual influence of the donor/acceptor substituents and the conjugated bridge. Extremely large gamma values are predicted for specifically built compounds. (C) 2001 Elsevier Science S.V. All rights reserved.
引用
收藏
页码：269 / 273
页数：5
相关论文
共 6 条
[1]   ABINITIO CALCULATIONS OF POLARIZABILITIES AND 2ND HYPERPOLARIZABILITIES OF ORGANIC-MOLECULES WITH EXTENDED PI-ELECTRON CONJUGATION [J].
CHOPRA, P ;
CARLACCI, L ;
KING, HF ;
PRASAD, PN .
JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (20) :7120-7130
[2]   A local view on cubic polarizability:: Application to π-conjugated molecules [J].
Geskin, VM ;
Brédas, JL .
SYNTHETIC METALS, 1999, 101 (1-3) :488-489
[3]   Polarized pi-electron systems in a chemically generated electric field: Second-order nonlinear optical properties of ammonium borate zwitterions [J].
Lambert, C ;
Stadler, S ;
Bourhill, G ;
Brauchle, C .
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1996, 35 (06) :644-646
[4]   ELECTRIC-FIELD MODULATED NONLINEAR-OPTICAL PROPERTIES OF DONOR-ACCEPTOR POLYENES - SUM-OVER-STATES INVESTIGATION OF THE RELATIONSHIP BETWEEN MOLECULAR POLARIZABILITIES (ALPHA, BETA, AND GAMMA) AND BOND-LENGTH ALTERNATION [J].
MEYERS, F ;
MARDER, SR ;
PIERCE, BM ;
BREDAS, JL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (23) :10703-10714
[5]   ELECTRONIC COHERENCE AND NONLINEAR SUSCEPTIBILITIES OF CONJUGATED POLYENES [J].
MUKAMEL, S ;
TAKAHASHI, A ;
WANG, HX ;
CHEN, GH .
SCIENCE, 1994, 266 (5183) :250-254
[6]   SIZE-CONSISTENT APPROACH AND DENSITY ANALYSIS OF HYPERPOLARIZABILITY - 2ND HYPERPOLARIZABILITIES OF POLYMERIC SYSTEMS WITH AND WITHOUT DEFECTS [J].
NAKANO, M ;
SHIGEMOTO, I ;
YAMADA, S ;
YAMAGUCHI, K .
JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (10) :4175-4191
1