Journal
CHEMICAL SCIENCE
Volume 2, Issue 11, Pages 2143-2161Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1sc00313e
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Funding
- U.S. Army Research Laboratory [W911NF09-100377]
- National Science Foundation [CHE09-56776, CHE09-52054]
- Division Of Chemistry [0952054] Funding Source: National Science Foundation
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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.
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