Spectroscopic Properties in the Liquid Phase:Combining High-Level Ab Initio Calculations and Classical Molecular Dynamics

摘要

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 OPL5-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 nonspe-cialists to provide a general and powerful complement to experimental techniques.