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

CAPPELLI, Chiara;
2004

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.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11384/59363
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