Vibrational Spectra on the Double Minimum Potential of Deoxyheme Due to the Pseudo-Jahn-Teller Interaction

Abstract

The vibrational energy levels and wave functions of deoxyheme are obtained by the perturbation method based on the double minimum potential due to the pseudo-Jahn-Teller distortion of out-of-plane A_2u species. These vibrational energy levels are almost doubly degenerate. Among the infrared-active modes, the frequencies of the pseudo-Jahn-Teller active three modes 2A_2u and E_u are expected to be smaller than those calculated by Warshel and Lappicirella. The asymmetric position of N_ε in the imidazole produces the asymmetric and rhombic field around the iron. The adjustment of the adiabatic potentials of Loew and Kirchner to those including the pseudo-Jahn-Teller interaction gives somewhat unreasonable values of the potential depths and frequencies.