A first principles polarizable water model for molecular simulations: application to a water dimer
Amadei A, Aschi M, Spezia R, Di Nola A
JOURNAL OF MOLECULAR LIQUIDS
101 (1-3): 181-198 NOV 2002

FULL TEXT

Abstract:

In 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.

KeyWords Plus:

POTENTIAL SURFACE, LIQUID WATER, PAIR

Addresses:

Amadei A, Univ Roma Tor Vergata, Dept Chem Sci & Technol, Via Ric Sci 1, I-00133 Rome, Italy
Univ Roma Tor Vergata, Dept Chem Sci & Technol, I-00133 Rome, Italy
Univ Aquila, Dept Chem Chem Engn & Mat, I-67010 Coppito, Italy
Univ Roma La Sapienza, Dept Chem, I-00185 Rome, Italy