Solvent Effects on Optical Properties of Molecules: A Combined Time-Dependent Density Functional Theory/Effective Fragment Potential Approach

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2008-01-01
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Yoo, Soohaeng
Zahariev, Federico
Sok, Sarom
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Chemistry

The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).

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Abstract

A quantum mechanics/molecular mechanics (QM/MM) type of scheme is employed to calculate the solvent-induced shifts of molecular electronic excitations. The effective fragment potential (EFP) method was used for the classical potential. Since EFP has a density dependent functional form, in contrast with most other MM potentials, time-dependent density functional theory (TDDFT) has been modified to combine TDDFT with EFP. This new method is then used to perform a hybrid QM/MM molecular dynamics simulation to generate a simulated spectrum of the n→π∗ vertical excitation energy of acetone in vacuum and with 100 water molecules. The calculated watersolvent effect on the vertical excitation energy exhibits a blueshift of the n→π∗ vertical excitation energy in acetone (Δω1=0.211 eV), which is in good agreement with the experimental blueshift.

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The following article appeared in Journal of Chemical Physics 129 (2008): 144112, and may be found at doi:10.1063/1.2992049.

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Tue Jan 01 00:00:00 UTC 2008
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