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 ratedetermining step of the electrophilic bromination of ethylene in aqueous solution.
Second-order Møller Plesset second derivatives for the Polarizable Continuum Model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene
MENNUCCI, BENEDETTA;POMELLI, CHRISTIAN SILVIO;CAPPELLI, CHIARA;
2004-01-01
Abstract
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 ratedetermining step of the electrophilic bromination of ethylene in aqueous solution.File in questo prodotto:
Non ci sono file associati a questo prodotto.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
