n this paper we describe a new Hamiltonian model for polarizable water, whose reliability should in principle be independent of system dimension. Such a model is largely based on first principles using the charge density expansion and linear polarizability to treat intermolecular interactions. A semi-empirical function is added only to describe short-range atomic repulsions. The accuracy of this method has been evaluated comparing the results of our model with highly correlated quantum chemical calculations (CCSD(T)) performed on a system of two interacting water molecules. Results show that this model provides a rather accurate description of the system studied. © 2002 Elsevier Science B.V. All rights reserved.

A first principles polarizable water model for molecular simulations: application to a water dimer / Amadei, Andrea; Aschi, Massimiliano; Spezia, Riccardo; DI NOLA, Alfredo. - In: JOURNAL OF MOLECULAR LIQUIDS. - ISSN 0167-7322. - STAMPA. - 101:(2002), pp. 181-198. (Intervento presentato al convegno EuroConference on Molecular Liquids tenutosi a OBERNAI, FRANCE nel SEP 07-12, 2001) [10.1016/S0167-7322(02)00092-2].

A first principles polarizable water model for molecular simulations: application to a water dimer

AMADEI, andrea;ASCHI, Massimiliano;SPEZIA, Riccardo;DI NOLA, Alfredo
2002

Abstract

n this paper we describe a new Hamiltonian model for polarizable water, whose reliability should in principle be independent of system dimension. Such a model is largely based on first principles using the charge density expansion and linear polarizability to treat intermolecular interactions. A semi-empirical function is added only to describe short-range atomic repulsions. The accuracy of this method has been evaluated comparing the results of our model with highly correlated quantum chemical calculations (CCSD(T)) performed on a system of two interacting water molecules. Results show that this model provides a rather accurate description of the system studied. © 2002 Elsevier Science B.V. All rights reserved.
2002
EuroConference on Molecular Liquids
04 Pubblicazione in atti di convegno::04c Atto di convegno in rivista
A first principles polarizable water model for molecular simulations: application to a water dimer / Amadei, Andrea; Aschi, Massimiliano; Spezia, Riccardo; DI NOLA, Alfredo. - In: JOURNAL OF MOLECULAR LIQUIDS. - ISSN 0167-7322. - STAMPA. - 101:(2002), pp. 181-198. (Intervento presentato al convegno EuroConference on Molecular Liquids tenutosi a OBERNAI, FRANCE nel SEP 07-12, 2001) [10.1016/S0167-7322(02)00092-2].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/19017
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