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Spectroscopic Properties in the Liquid Phase: Combining High‐Level Ab Initio Calculations and Classical Molecular Dynamics
Author(s) -
Pavone Michele,
Brancato Giuseppe,
Morelli Giovanni,
Barone Vincenzo
Publication year - 2006
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200500357
Subject(s) - molecular dynamics , observable , polarizability , ab initio , force field (fiction) , chemistry , polarizable continuum model , computational chemistry , aqueous solution , molecule , ab initio quantum chemistry methods , density functional theory , physics , quantum mechanics , solvation , organic chemistry
We present an integrated computational tool, rooted in density functional theory, the polarizable continuum model, and classical molecular dynamics employing spherical boundary conditions, to study the spectroscopic observables of molecules in solution. As a test case, a modified OPLS‐AA force field has been developed and used to compute the UV and NMR spectra of acetone in aqueous solution. The results show that provided the classical force fields are carefully reparameterized and validated, the proposed approach is robust and effective, and can also be used by nonspecialists to provide a general and powerful complement to experimental techniques.