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.
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry