Practical computation of electronic excitation in solution: Vertical excitation model

Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar, Ciro A. Guido, Benedetta Mennucci, Giovanni Scalmani, Michael J. Frisch

Research output: Contribution to journalArticlepeer-review

156 Scopus citations

Abstract

We present a unified treatment of solvatochromic shifts in liquid-phase absorption spectra, and we develop a self-consistent state-specific vertical excitation model (called VEM) for electronic excitation in solution. We discuss several other approaches to calculate vertical excitations in solution as an approximation to VEM. We illustrate these methods by presenting calculations of the solvatochromic shifts of the lowest excited states of several solutes (acetone, acrolein, coumarin 153, indolinedimethine-malononitrile, julolidine-malononitrile, methanal, methylenecyclopropene, and pyridine) in polar and nonpolar solvents (acetonitrile, cyclohexane, dimethyl sulfoxide, methanol, n-hexane, n-pentane, and water) using implicit solvation models combined with configuration interaction based on single excitations and with time-dependent density functional theory.

Original languageEnglish (US)
Pages (from-to)2143-2161
Number of pages19
JournalChemical Science
Volume2
Issue number11
DOIs
StatePublished - Nov 2011

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