Linear response theory for the polarizable continuum model

被引:321
作者
Cammi, R
Mennucci, B
机构
[1] Univ Parma, Dipartimento Chim Gen & Inorgan, I-43100 Parma, Italy
[2] Univ Pisa, Dipartimento Chim & Chim Ind, I-56126 Pisa, Italy
关键词
D O I
10.1063/1.478861
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 extension of the linear response formalism to the polarizable continuum model (PCM) used to study solvent effects on molecular electronic structures and properties. The most relevant formal aspects of the theory are discussed and numerical applications at the random phase approximation (RPA- PCM) level for the calculation of static and dynamic polarizabilities and magnetic shielding tensors, are also presented. In particular, the nuclear magnetic shielding tensors are obtained by a generalization of the localized orbital/local origin (LORG) approach. (C) 1999 American Institute of Physics. [S0021-9606(99)51618-8].
引用
收藏
页码:9877 / 9886
页数:10
相关论文
共 50 条