Two valence bond state model for molecular nonlinear optical properties. Comparison with push-pull polyene solution measurements

被引：51

作者：

Thompson, WH

Blanchard-Desce, M

Alain, V

Muller, J

Fort, A

Barzoukas, M

Hynes, JT

机构：

[1] Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA

[2] Ecole Normale Super, Dept Chim, UMR 8640, F-75231 Paris 05, France

[3] Inst Phys & Chim Mat Strasbourg, UMR 7504, F-67037 Strasbourg, France

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1999年 / 103卷 / 19期

关键词：

D O I：

10.1021/jp984500e

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 (hyper)polarizabilities obtained from the two valence bond state model including nonequilibrium solvation are compared to experiment. Specifically, the values of mu(g)alpha(zz)(0) and mu(g)beta(zzz)(0) in different solvents calculated from the model are compared to experimental measurements for several push-pull polyene molecules in a range of solvents. The model calculations are in qualitative agreement with the experimental results, but quantitatively the results are mixed. Implications for the two valence bond state model are discussed.

引用

页码：3766 / 3771

页数：6

共 54 条

[1]

ADAMS R, 1967, ORGANIC REACTIONS, V15

[2] Rational design of molecules with large hyperpolarizabilities. Electric field, solvent polarity, and bond length alternation effects on merocyanine dye linear and nonlinear optical properties [J].