In this paper we present the theory and implementation of analytic derivatives of time-dependent density functional theory TDDFT excited states energies, both in vacuo and including solvent effects by means of the polarizable continuum model. The method is applied to two case studies: p-nitroaniline and 4-dimethylaminobenzonitrile. For both molecules PCM-TDDFT is shown to be successful in supporting the analysis of experimental data with useful insights for a better understanding of photophysical and photochemical pathways in solution.
|Autori:||G. SCALMANI; M. J. FRISCH; MENNUCCI B; J. TOMASI; R. CAMMI; V. BARONE|
|Titolo:||Geometries and Properties of Excited States in the Gas Phase and in Solution. Theory and Application of a Time-Dependent DFT Polarizable Continuum Model|
|Anno del prodotto:||2006|
|Digital Object Identifier (DOI):||10.1063/1.2173258|
|Appare nelle tipologie:||1.1 Articolo in rivista|