Quantum mechanical polarizable continuum model approach to the Kerr effect of pure liquids

被引:25
作者
Cappelli, C
Mennucci, B
Cammi, R
Rizzo, A
机构
[1] Univ Pisa, Dipartimento Chim & Chim Ind, PolyLab CNR, INFM, I-56126 Pisa, Italy
[2] Univ Parma, Dipartimento Chim Gen & Inorgan, I-43100 Parma, Italy
[3] CNR, IPCF, Area Ric, I-56124 Pisa, Italy
关键词
D O I
10.1021/jp053097q
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
A quantum mechanical methodology, working within the framework of the polarizable continuum model (PCM), yielding quantities directly comparable with data extracted from Kerr experiments of liquids, is presented. The procedure permits us to obtain the final molar property (specifically, the Kerr constant) in terms of effective molecular dipoles and (hyper)polarizabilities. The latter are obtained through an ab initio description of the molecule of interest when it is mutually interacting with the surrounding medium, which is represented by a continuum dielectric. Effects due to the liquid macroscopic polarization yielded by the output wave are also included. Numerical applications, and comparison with experiments, are presented for a selection of pure liquids.
引用
收藏
页码:18706 / 18714
页数:9
相关论文
共 65 条
[1]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[2]   DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].
BECKE, AD .
PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100
[3]   Influencing intramolecular motion with an alternating electric field [J].
Bermudez, V ;
Capron, N ;
Gase, T ;
Gatti, FG ;
Kajzar, F ;
Leigh, DA ;
Zerbetto, F ;
Zhang, SW .
NATURE, 2000, 406 (6796) :608-611
[4]  
BIELSA F, IN PRESS EUR PHYS D
[5]   TEMPERATURE-DEPENDENCE OF ELECTRIC BIREFRINGENCE IN GASEOUS BENZENE AND CARBON DISULPHIDE [J].
BOGAARD, MP ;
BUCKINGHAM, AD ;
RITCHIE, GLD .
MOLECULAR PHYSICS, 1970, 18 (04) :575-+
[6]  
Bottcher C.J.F., 1978, DIELECTRIC TIME DEPE, VII
[7]   THEORETICAL STUDIES OF THE KERR EFFECT .1. DEVIATIONS FROM A LINEAR POLARIZATION LAW [J].
BUCKINGHAM, AD ;
POPLE, JA .
PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION A, 1955, 68 (10) :905-909
[8]   THEORETICAL STUDIES OF THE KERR EFFECT .2. THE INFLUENCE OF PRESSURE [J].
BUCKINGHAM, AD .
PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION A, 1955, 68 (10) :910-919
[9]   FREQUENCY DEPENDENCE OF KERR CONSTANT [J].
BUCKINGHAM, AD .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1962, 267 (1329) :271-&
[10]  
BUCKINGHAM AD, 1976, MOL ELECTROOPTICS, V1, P27