An analytical theory for the energy second derivatives at second-order Møller–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.
|Autori interni:||MENNUCCI, BENEDETTA|
POMELLI, CHRISTIAN SILVIO
|Autori:||R. CAMMI; MENNUCCI B; C. POMELLI; C. CAPPELLI; S. CORNI; L. FREDIANI; G. W. TRUCKS; M. J. FRISCH|
|Titolo:||MP2 second derivatives for the Polarizable Continuum Model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene|
|Anno del prodotto:||2004|
|Digital Object Identifier (DOI):||10.1007/s00214-003-0521-8|
|Appare nelle tipologie:||1.1 Articolo in rivista|