The electronic spectroscopy of transition metal di-hydrides H2M(CO)4 (M = Fe,Os): a theoretical study based on CASSCF/MS-CASPT2 and TD-DFT
Abstract
Transition energies to the low-lying singlet electronic excited states of H2M(CO)4
(M = Fe,Os) are calculated at the CASSCF/MS-CASPT2 level of theory using relativistic effective core potentials in the ab initio model potential (AIMP) approach. The main features of the absorption spectra of both molecules differ significantly. The