Sja. Van Gisbergen et al., Excitation energies for transition metal compounds from time-dependent density functional theory. Applications to MnO4-, Ni(CO)(4), and Mn-2(CO)(10), J PHYS CH A, 103(34), 1999, pp. 6835-6844
The first time-dependent density functional theory (TDDFT) calculations on
the spectra of molecules containing transition metals are reported. Three p
rototype systems are considered, of which the assignments are controversial
: MnO4-, Ni(CO)(4), and Mn-2(CO)(10). The TDDFT results are shown to be com
parable in accuracy to the most elaborate ab initio calculations and lead t
o new insights in the spectra of these molecules. In some cases, the presen
ted TDDFT results differ substantially, in both the ordering and the values
for the excitation energies, from the older DFT method for the calculation
of excitation energies: the Delta SCF approach. For the Mn2(CO)lo molecule
, the presented results are the highest-level theoretical results published
so far. Over all, the results show that TDDFT can be a very useful tool in
the calculation and interpretation of the spectra of transition metal comp
ounds.