Title :

Nonequilibrium solvent polarization effects in real-time electronic dynamics of solute molecules subject to time-dependent electric fields: a new feature of the polarizable continuum model

Author(s) :

Gil, Gabriel [Auteur]
Università degli Studi di Padova = University of Padua [Unipd]
Pipolo, Silvio [Auteur]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
Delgado, Alain [Auteur]
Rozzi, Carlo Andrea [Auteur]
Istituto Nanoscienze [Modena] [CNR NANO]
Corni, Stefano [Auteur]
Dipartimento di Scienze Chimiche [Padova]

Journal title :

Journal of Chemical Theory and Computation

Abbreviated title :

J Chem Theory Comput

Publication date :

2019-03-12

ISSN :

1549-9626

HAL domain(s) :

Chimie/Chimie théorique et/ou physique

English abstract : [en]

We develop an extension of the time-dependent equation-of-motion formulation of the polarizable continuum model (EOM-TDPCM) to introduce nonequilibrium cavity field effects in quantum mechanical calculations of solvated ...
Show more >We develop an extension of the time-dependent equation-of-motion formulation of the polarizable continuum model (EOM-TDPCM) to introduce nonequilibrium cavity field effects in quantum mechanical calculations of solvated molecules subject to time-dependent electric fields. This method has been implemented in Octopus, a state-of-the-art code for real-space, real-time time-dependent density functional theory (RT-TDDFT) calculations. To show the potential of our methodology, we perform EOM-TDPCM/RT-TDDFT calculations of trans-azobenzene in water and in other model solvents with shorter relaxation times. Our results for the optical absorption spectrum of trans-azobenzene show (i) that cavity field effects have a clear impact in the overall spectral shape and (ii) that an accurate description of the solute shape (as the one provided within PCM) is key to correctly account for cavity field effects.Show less >

Language :

Anglais

Audience :

Internationale

Popular science :

Non

European Project :

a Theoretical chemistry Approach to tiME-resolved molecular Plasmonics
Time dynamics and ContROl in naNOStructures for magnetic recording and energy applications
MODeling Electron Non-Adiabatic DYNAmics

Administrative institution(s) :

CNRS
Centrale Lille
ENSCL
Univ. Artois
Université de Lille

Collections :

• Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181

Research team(s) :

Modélisation et spectroscopies (MODSPEC)

Submission date :

2022-03-02T07:13:14Z
2024-02-05T16:54:01Z