Modeling of dynamic molecular solvent properties using local and cavity field approaches

被引：40

作者：

Macak, P ^{[1
]}

Norman, P

Luo, Y

Ågren, H

机构：

[1] Linkoping Univ, Dept Phys & Measurement Technol, S-58183 Linkoping, Sweden

[2] Univ Stockholm, FYSIKUM, S-11385 Stockholm, Sweden

[3] Royal Inst Technol, S-10044 Stockholm, Sweden

来源：

JOURNAL OF CHEMICAL PHYSICS | 2000年 / 112卷 / 04期

关键词：

D O I：

10.1063/1.480750

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：

Current models of solvent properties using cavity reaction field methods are analyzed and categorized in two groups according to the use of local fields or cavity fields as the perturbing fields. Analytical connections between the two approaches are derived. (C) 2000 American Institute of Physics. [S0021-9606(00)50603-5].

引用

页码：1868 / 1875

页数：8

共 24 条

[1] EFFECT OF THE SURROUNDINGS ON ATOMIC AND MOLECULAR-PROPERTIES [J].

BISHOP, DM .

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 1994, 13 (01) :21-39

[2]

Bottcher C.J. F., 1973, THEORY ELECT POLARIZ, V1

[3] On the calculation of local field factors for microscopic static hyperpolarizabilities of molecules in solution with the aid of quantum-mechanical methods [J].

Cammi, R ;

Mennucci, B ;

Tomasi, J .

JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (05) :870-875

[4] Analytical Hartree-Fock calculation of the dynamical polarizabilities alpha, beta, and gamma of molecules in solution [J].

Cammi, R ;

Cossi, M ;

Mennucci, B ;

Tomasi, J .

JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (23) :10556-10564

[5] Analytical derivatives for molecular solutes .3. Hartree-Fock static polarizability and hyperpolarizabilities in the polarizable continuum model [J].

Cammi, R ;

Cossi, M ;

Tomasi, J .

JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (12) :4611-4620

[6] SOLVENT EFFECTS ON THE 2ND-ORDER NONLINEAR-OPTICAL RESPONSE OF PI-CONJUGATED MOLECULES - A COMBINED EVALUATION THROUGH SELF-CONSISTENT REACTION FIELD CALCULATIONS AND HYPER-RAYLEIGH SCATTERING MEASUREMENTS [J].

DEHU, C ;

MEYERS, F ;

HENDRICKX, E ;

CLAYS, K ;

PERSOONS, A ;

MARDER, SR ;

BREDAS, JL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (40) :10127-10128

[7] ENVIRONMENTAL-EFFECTS ON NONLINEAR-OPTICAL CHROMOPHORE PERFORMANCE - CALCULATION OF MOLECULAR QUADRATIC HYPERPOLARIZABILITIES IN SOLVATING MEDIA [J].

DIBELLA, S ;

MARKS, TJ ;

RATNER, MA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (10) :4440-4445

[8] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) :1007-1023

[9]

HELGAKER T, 1997, DALTON AB INITIO ELE

[10] A semiclassical approximation model for properties of molecules in solution [J].

Luo, Y ;

Norman, P ;

Agren, H .

JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (09) :3589-3595

← 1 2 3 →