TCB Publications - Abstract

Michael F. Grossjean, Paul Tavan, and Klaus Schulten. Quantum chemical vibrational analysis of the chromophore of bacteriorhodopsin. Journal of Physical Chemistry, 94:8059-8069, 1990.

GROS90 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.

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