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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.