Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

6-2013

Journal or Book Title

Journal of Physical Chemistry A

Volume

117

Issue

46

First Page

11847

Last Page

11855

DOI

10.1021/jp402999p

Abstract

Solvent effects on the electronic spectra of formamide and trans-N-methylacetamide are studied using four different levels of theory: singly excited configuration interaction (CIS), equations of motion coupled-cluster theory with singles and doubles (EOM-CCSD), completely renormalized coupled-cluster theory with singles and doubles with perturbative triple excitations (CR-EOM-CCSD(T)), and time-dependent density functional theory (TDDFT), employing small clusters of water molecules. The simulated electronic spectrum is obtained via molecular dynamics simulations with 100 waters modeled with the effective fragment potential method and exhibits a blue-shift and red-shift, respectively, for the n → π* and πnb → π* vertical excitation energies, in good agreement with the experimental electronic spectra of amides.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 117 (2013): 11847, doi:10.1021/jp402999p. Copyright 2013 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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