Normal modes and the Duschinsky mixing of the ground- and excited-state vibrations of the green fluorescent protein chromophore

Abstract

Ground- and excited-state vibrational frequencies were calculated for the chromophore of the green fluorescent protein (GFP) using the complete active space self-consistent field (CASSCF) method and detailed normal-mode analyses were carried out for ground and excited states. The mixing of the vibrational modes between the different states was studied by applying the Duschinsky effect by the expressing excited-state normal modes in terms of the ground-state normal modes. It was found that the low-frequency vibrational modes in the vertical excited state play a significant role in structural adjustment.