Electronic transitions in hydrated indole: A MD INDO/S study

P. Ilich, C. Haydock, F. G. Prendergast

Research output: Contribution to journalArticle

24 Scopus citations

Abstract

Absorption shifts were simulated for hydrated indole by a combination of molecular dynamics and electronic structure calculations. The one-electron interaction terms were evaluated within the INDO/S-CISD method for a sequence of 2500 kinematic frames generated by molecular dynamics simulation of one indole surrounded by 233 water molecules. Transition energies and state electric dipole moments vary over a range of 1040 cm-1 and 2.2 D for S1←0 and show an overall slight red-shift and increase in the state moment moduli, in general agreement with absorption data.

Original languageEnglish (US)
Pages (from-to)129-134
Number of pages6
JournalChemical Physics Letters
Volume158
Issue number1-2
DOIs
StatePublished - Jun 2 1989

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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