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A coupled density functional‐molecular mechanics Monte Carlo simulation method: The water molecule in liquid water
Author(s) -
Tuñón I.,
MartinsCosta M. T. C.,
Millot C.,
RuizLópez M. F.,
Rivail J. L.
Publication year - 1996
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19960115)17:1<19::aid-jcc2>3.0.co;2-3
Subject(s) - monte carlo method , hamiltonian (control theory) , molecular dynamics , chemistry , quantum monte carlo , statistical physics , atomic orbital , charge density , molecule , point particle , density functional theory , isothermal process , water model , physics , thermodynamics , molecular physics , computational chemistry , quantum mechanics , mathematical optimization , statistics , mathematics , electron
A theoretical model to investigate chemical processes in solution is described. It is based on the use of a coupled density functional/molecular mechanics Hamiltonian. The most interesting feature of the method is that it allows a detailed study of the solute's electronic distribution and of its fluctuations. We present the results for isothermal‐isobaric constant‐NPT Monte Carlo simulation of a water molecule in liquid water. The quantum subsystem is described using a double‐zeta quality basis set with polarization orbitals and nonlocal exchange‐correlation corrections. The classical system is constituted by 128 classical TIP3P or Simple Point Charge (SPC) water molecules. The atom‐atom radial distribution functions present a good agreement with the experimental curves. Differences with respect to the classical simulation are discussed. The instantaneous and the averaged polarization of the quantum molecule are also analyzed. © 1996 by John Wiley & Sons, Inc.