Second-order Moller-Plesset second derivatives for the polarizable continuum model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene

被引：9

作者：

Cammi, R

Mennucci, B

Pomelli, C

Cappelli, C

Corni, S

Frediani, L

Trucks, GW

Frisch, MJ

机构：

[1] Univ Pisa, Dipartimento Chim & Chim Ind, I-56126 Pisa, Italy

[2] Univ Parma, Dipartimento Chim Gen & Inorgan, I-43100 Parma, Italy

[3] Univ Modena & Reggio Emilia, Dipartimento Fis, INFM Ctr Nanostruct & Biosyst Surfaces, I-41100 Modena, Italy

[4] Gaussian Inc, N Haven, CT 06473 USA

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2004年 / 111卷 / 2-6期

关键词：

second-order Moller-Plesset; second derivatives; continuum solvation; polarizable continuum model; electrophilic bromination;

D O I：

10.1007/s00214-003-0521-8

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：

An analytical theory for the energy second derivatives at second-order Mo oller-Plesset level for solvated molecules described within the polarizable continuum model is presented. The method, which is based on the differentiation of relaxed density equations for the first derivatives, is firstly presented in its formal aspects and is then applied to the study of the rate-determining step of the electrophilic bromination of ethylene in aqueous solution.

引用

页码：66 / 77

页数：12

共 68 条

[1] CHEMICAL-REACTIONS IN SOLUTION - MODELING OF THE DELAY OF SOLVENT SYNCHRONISM (DIELECTRIC FRICTION) ALONG THE REACTION-PATH OF AN SN2 REACTION [J].