ISSN:
0948-5023
Keywords:
Keywords Computer Simulations, QM/MM Potentials, Density Functional Theory, Molecular Dynamics, Liquid Water
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract A hybrid NVE Molecular Dynamics simulation of liquid water is presented using a coupled Density Functional/Molecular Mechanics hamiltonian. The quantum subsystem is a single water molecule described by means of a triple-zeta quality basis set with polarization orbitals on oxygen and hydrogen atoms. Non-local exchange-correlation corrections are included self-consistently. The classical system is constituted by 128 classical TIP3P water molecules. Results are in reasonable agreement with experimental data and in particular a good description of the solute polarization is obtained. Large fluctuations of the instantaneous value of the dipole moment of the quantum molecule are predicted.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s008940050016
