Structures and properties of electronically excited chromophores in solution from the polarizable continuum model coupled to the time-dependent density functional theory

Benedetta Mennucci, Chiara Cappelli, Ciro Achille Guido, Roberto Cammi, Jacopo Tomasi

Research output: Contribution to journalArticlepeer-review

Abstract

This paper provides an overview of recent research activities concerning the quantum-mechanical description of structures and properties of electronically excited chromophores in solution. The focus of the paper is on a specific approach to include solvent effects, namely the polarizable continuum model (PCM). Such a method represents an efficient strategy if coupled to proper quantum-mechanical descriptions such as the time-dependent density functional theory (TDDFT). As a result, the description of molecules in the condensed phase can be extended to excited states still maintaining the computational efficiency and the physical reliability of the ground-state calculations. The most important theoretical and computational aspects of the coupling between PCM and TDDFT are presented and discussed together with an example of application to the study of the low-lying electronic excited states of push - pull chromophores in different solvents.

Original languageEnglish
Pages (from-to)3009-3020
Number of pages12
JournalJournal of Physical Chemistry A
Volume113
Issue number13
DOIs
Publication statusPublished - 2 Apr 2009
Externally publishedYes

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