Journal of Physical Chemistry A, Vol.105, No.39, 8999-9003, 2001
DFT investigation of metal complexes containing a nitrosyl ligand. 2. Excited states
The photochemical reactions of the nitroprusside and the CpNiNO complexes are explained on the basis of Delta SCF and time-dependent density functional theory (TD-DFT) calculations. Both similarities and differences in the photochemical processes are highlighted.