Jump to main content
Jump to site search

Issue 11, 2011
Previous Article Next Article

Practical computation of electronic excitation in solution: vertical excitation model

Author affiliations

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

Back to tab navigation

Supplementary files

Publication details

The article was received on 24 May 2011, accepted on 21 Jun 2011 and first published on 05 Aug 2011


Article type: Edge Article
DOI: 10.1039/C1SC00313E
Citation: Chem. Sci., 2011,2, 2143-2161
  •   Request permissions

    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

Search articles by author

Spotlight

Advertisements