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A Hybrid Density Functional-Classical Molecular Dynamics Simulation of a Water Molecule in Liquid Water (1995)

Tuñón, Iñaki ; Martins-Costa, Marilia Teresa C. ; Millot, Claude ; [weitere]

Springer

Journal of molecular modeling 1 (1995), S. 196-201

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Details

ISSN: 0948-5023

Schlagwort(e): Keywords Computer Simulations, QM/MM Potentials, Density Functional Theory, Molecular Dynamics, Liquid Water

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: 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.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/s008940050016

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