Simulation of photophysical processes of indoles in solution

John D. Westbrook, Ronald M. Levy, Karsten Krogh-Jespersen

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Scopus citations


Computational studies of photophysical processes in solution require accurate representations of the potential energy function. The interactions in a polar solute-solvent system are primarily electrostatic in nature, and they are, in molecular simulations, typically mediated by partial atomic charges on the solute and the solvent atoms. We have developed procedures to create partial atomic charges for any electronic state in a solute molecule from a least squares fit to the molecular electrostatic potential. The quantum mechanical electrostatic potential for the electronically excited 1La state of 3-methylindole derived from a semiempirical INDO/S configuration interaction wavefunction is presented. Partial atomic charges for the 1La state are derived from the quantum mechanical potential, and the classical and quantum mechanical electrostatic potentials are compared. Molecular dynamics simulations have been carried out on the ground (So) and two lowest excited singlet states (1L b, 1La) of 3-methylindole in water using potential derived partial atomic charges. Solvent-induced inversion of the gas phase excited state ordering (1Lb below 1La) is computed for the excited states. A method for introducing polarization by the solvent into the solute electronic wavefunctions, and hence into the solute partial atomic charges, is introduced.

Original languageEnglish (US)
Title of host publicationProceedings of SPIE - The International Society for Optical Engineering
PublisherPubl by Int Soc for Optical Engineering
Number of pages10
ISBN (Print)0819407860
StatePublished - 1992
EventTime-Resolved Laser Spectroscopy in Biochemistry III - Los Angeles, CA, USA
Duration: Jan 20 1992Jan 22 1992

Publication series

NameProceedings of SPIE - The International Society for Optical Engineering
ISSN (Print)0277-786X


OtherTime-Resolved Laser Spectroscopy in Biochemistry III
CityLos Angeles, CA, USA

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Computer Science Applications
  • Applied Mathematics
  • Electrical and Electronic Engineering


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