Spectroscopic properties in the liquid phase: combining high-level ab initio calculations and classical molecular dynamics.
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.
Pavone
Michele
M
Dipartimento di Chimica, Università di Napoli Federico II, Complesso Universitario di Monte Sant'Angelo, Via Cintia, 80126 Napoli, Italy.
Brancato
Giuseppe
G
Morelli
Giovanni
G
Barone
Vincenzo
V