Modeling Solvent Effects on Electronic Excited States

TitleModeling Solvent Effects on Electronic Excited States
Publication TypeJournal Article
Year of Publication2011
AuthorsDeFusco A, Minezawa N, Slipchenko LV, Zahariev F, Gordon MS
Journal TitleJournal of Physical Chemistry Letters
Date Published09
Type of ArticleArticle
ISBN Number1948-7185
Accession NumberWOS:000294701800020
Keywordscluster/molecular mechanics, configuration-interaction, coupled-cluster theory, density-functional theory, excitation-energies, fragment potential method, linear-response, molecular-orbital method, photosynthetic, polarizable continuum model, reaction-center

The effects of solvents on electronic spectra can be treated efficiently by combining an accurate quantum mechanical (QM) method for the solute with an efficient and accurate method for the solvent molecules. One of the most sophisticated approaches for treating solvent effects is the effective fragment potential (EFP) method. The EFP method has been interfaced with several QM methods, including configuration interaction, time-dependent density functional theory, multiconfigurational methods, and equations-of-motion coupled cluster methods. These combined QM-EFP methods provide a range of efficient and accurate methods for studying the impact of solvents on electronic excited states. An energy decomposition analysis in terms of physically meaningful components is presented in order to analyze these solvent effects. Several factors that must be considered when one investigates solvent effects on electronic spectra are discussed, and several examples are presented.

Alternate JournalJ. Phys. Chem. Lett.