Quantum chemical vibrational analysis of the chromophore of bacteriorhodopsin

Michael F. Grossjean, Paul Tavan, Klaus Schulten

Research output: Contribution to journalArticlepeer-review


Vibrational spectra of the retinal chromophore in bacteriorhodopsin (BR) are interpreted by a quantum chemical vibrational analysis. The chromophore is represented by a semiempirical MNDO Hamiltonian [modified neglect of diatomic overlap] that describes all valence electrons using Hartree-Fock wave functions. The main sources of errors in a description based on the MNDO force field are identified. We show that the errors are mainly due to the neglect of the effects of electron correlation. A proper understanding of vibrational spectra of the BR chromophore can be obtained only if effects of electron correlation are taken into account.

Original languageEnglish (US)
Pages (from-to)8059-8069
Number of pages11
JournalJournal of physical chemistry
Issue number21
StatePublished - 1990
Externally publishedYes

ASJC Scopus subject areas

  • General Engineering
  • Physical and Theoretical Chemistry


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