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

被引：143

作者：

Cammi, R ^{[1
]}

Cossi, M ^{[1
]}

Tomasi, J ^{[1
]}

机构：

[1] UNIV PISA,DIPARTIMENTO CHIM & CHIM IND,I-56126 PISA,ITALY

来源：

JOURNAL OF CHEMICAL PHYSICS | 1996年 / 104卷 / 12期

关键词：

D O I：

10.1063/1.471208

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：

We present the theory of the analytical calculation of the SCF dipole polarizability and hyperpolarizabilities for molecular solutes described within the framework of the polarization continuum model. The formulation refers to a cavity with an accurately modeled molecular shape. Calculations of the components of the alpha, beta, and gamma, polarizability tensors of some polyatomic molecules, in different molecular conformations are presented and discussed. (C) 1996 American Institute of Physics.

引用

页码：4611 / 4620

页数：10

共 52 条

[1] NONEQUILIBRIUM SOLVATION - AN ABINITIO QUANTUM-MECHANICAL METHOD IN THE CONTINUUM CAVITY MODEL APPROXIMATION [J].