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A Density Matrix Renormalization Group Study of the Low-Lying Excited States of a Molybdenum Carbonyl-Nitrosyl
Leon Freitag1, Leopold Lindenbauer1, Markus Oppel1
1Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Str. 17, 1090, Vienna, Austria.
Abstract:
A density matrix renormalization group-self consistent field (DMRG-SCF) study has been carried out to calculate the low-lying excited states of CpMo(CO)2 NO, a molybdenum complex containing NO and CO ligands. In order to automatically select an appropriate active space, a novel procedure employing the maximum single-orbital entropy for several states has been introduced and shown to be efficient and easy-to-implement when several electronic states are simultaneously considered. The analysis of the resulting natural transition orbitals and charge-transfer numbers shows that the lowest five excited electronic states are excitation into metal-NO antibonding orbitals, which offer the possibility for nitric oxide (NO) photorelease after excitation with visible light. Higher excited states are metal-centered excitations with contributions of metal-CO antibonding orbitals, which may serve as a gateway for carbon monoxide (CO) delivery. Time-dependent density functional theory calculations done for comparison, show that the state characters agree remarkably well with those from DMRG-SCF, while excitation energies are 0.4-1.0 eV red-shifted with respect to the DMRG-SCF ones.
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