Vibronic contribution to static NLO properties: exact results for the DA dimer

被引：110

作者：

Painelli, A ^{[1
]}

机构：

[1] Univ Parma, Dipartimento Chim Gen & Inorgan Chim Analit & Chi, I-43100 Parma, Italy

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 285卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(98)00070-0

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 standard 2-state model for push-pull polyenes is extended to include electron-phonon coupling. Exact adiabatic results are obtained for the vibronic contributions to static non-linear-optical polarizabilities. These contributions are very large. The Herzberg-Teller expansion offers a well-controlled approximation and naturally relates these vibronic contributions to vibrational intensities. The model parameters can be extracted from experiment: the analysis of available experimental data and the comparison with results of quantum chemistry calculations prove that the proposed model is very simple yet very accurate. The important role of electron-phonon coupling in linear and non-linear optical properties of other classes of compounds is also discussed. (C) 1998 Elsevier Science B.V.

引用

收藏

页码：352 / 358

页数：7

相关论文

共 35 条

[1]

ALBRECHT A, 1964, J CHEM PHYS, V34, P1476

[2] A PERTURBATION METHOD FOR CALCULATING VIBRATIONAL DYNAMIC DIPOLE POLARIZABILITIES AND HYPERPOLARIZABILITIES [J].

BISHOP, DM ;

KIRTMAN, B .

JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (04) :2646-2658

[3] Differences between the exact sum-over-states and the canonical approximation for the calculation of static and dynamic hyperpolarizabilities [J].

Bishop, DM ;

Kirtman, B ;

Champagne, B .

JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (15) :5780-5787

[4] Molecular first hyperpolarizability of push-pull polyenes: Relationship between electronic and vibrational contribution by a two-state model - Comment [J].

Bishop, DM ;

Kirtman, B .

PHYSICAL REVIEW B, 1997, 56 (04) :2273-2274

[5] EXPERIMENTAL DEMONSTRATION OF THE DEPENDENCE OF THE 1ST HYPERPOLARIZABILITY OF DONOR-ACCEPTOR-SUBSTITUTED POLYENES ON THE GROUND-STATE POLARIZATION AND BOND-LENGTH ALTERNATION [J].

BOURHILL, G ;

BREDAS, JL ;

CHENG, LT ;

MARDER, SR ;

MEYERS, F ;

PERRY, JW ;

TIEMANN, BG .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (06) :2619-2620

[6] [n]-polyenovanillins (n=1-6) as new push-pull polyenes for nonlinear optics: Synthesis, structural studies, and experimental and theoretical investigation of their spectroscopic properties, electronic structures, and quadratic hyperpolarizabilities [J].

Brotin, T ;

Andraud, C ;

Ledoux, I ;

Brasselet, S ;

Zyss, J ;

Perrin, M ;

Thozet, A ;

Collet, A .

CHEMISTRY OF MATERIALS, 1996, 8 (04) :890-906

[7] Molecular first hyperpolarizability of push-pull polyenes: Relationship between electronic and vibrational contribution by a two-state model - Reply [J].

Castiglioni, C ;

DelZoppo, M ;

Zerbi, G .

PHYSICAL REVIEW B, 1997, 56 (04) :2275-2276

[8] Molecular first hyperpolarizability of push-pull polyenes: Relationship between electronic and vibrational contribution by a two-state model [J].

Castiglioni, C ;

DelZoppo, M ;

Zerbi, G .

PHYSICAL REVIEW B, 1996, 53 (20) :13319-13325

[9] EXPERIMENTAL MOLECULAR HYPERPOLARIZABILITIES FROM VIBRATIONAL-SPECTRA IN SYSTEMS WITH LARGE ELECTRON-PHONON COUPLING [J].

CASTIGLIONI, C ;

DELZOPPO, M ;

ZULIANI, P ;

ZERBI, G .

SYNTHETIC METALS, 1995, 74 (02) :171-177

[10] VALENCE-BOND CHARGE-TRANSFER SOLVATION MODEL FOR NONLINEAR-OPTICAL PROPERTIES OF ORGANIC-MOLECULES IN POLAR-SOLVENTS [J].

CHEN, GH ;

LU, DQ ;

GODDARD, WA .

JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (07) :5860-5864

← 1 2 3 4 →