Theoretical study of the electronic spectrum of plastocyanin

摘要

The electronic spectrum of the blue copper protein plastocyanin has been studied by ab initio multiconfigurational second-order perturbation theory (the CASPT2 method). The six lowest electronic transitions have been calculated and assigned with an error of less than 2000 cm~-1. The singly occupied orbital in the ground state is Cu 3d-Scys 3pπ antibonding with some N_His 2pσ character.