Issue 11, 2011

Practical computation of electronic excitation in solution: vertical excitation model

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.

Graphical abstract: Practical computation of electronic excitation in solution: vertical excitation model

Supplementary files

Article information

Article type
Edge Article
Submitted
24 May 2011
Accepted
21 Jun 2011
First published
05 Aug 2011

Chem. Sci., 2011,2, 2143-2161

Practical computation of electronic excitation in solution: vertical excitation model

A. V. Marenich, C. J. Cramer, D. G. Truhlar, C. A. Guido, B. Mennucci, G. Scalmani and M. J. Frisch, Chem. Sci., 2011, 2, 2143 DOI: 10.1039/C1SC00313E

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