Campus Units

Chemistry, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

8-2011

Journal or Book Title

Journal of Physical Chemistry Letters

Volume

2

Issue

17

First Page

2184

Last Page

2192

DOI

10.1021/jz200947j

Abstract

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.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry Letters 2 (2011): 2184, doi:10.1021/jz200947j. Copyright 2011 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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