Absorption spectra of several metal complexes revisited by the time-dependent density-functional theory-response theory formalism

Authors
Boulet, P Chermette, H Daul, C Gilardoni, F Rogemond, F Weber, J Zuber, G
Citation
P. Boulet et al., Absorption spectra of several metal complexes revisited by the time-dependent density-functional theory-response theory formalism, J PHYS CH A, 105(5), 2001, pp. 885-894
Citations number
56
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
105
Issue
5
Year of publication
2001
Pages
885 - 894
Database
ISI
SICI code
1089-5639(20010208)105:5<885:ASOSMC>2.0.ZU;2-N
Abstract
Vertical excitations calculated for the CrO42-, MnO4-, RuO4, CrF6, FeCp2, R uCp2 and CpNiNO species are compared to experimental spectra. The results o btained from the time-dependent density-functional theory-response theory ( TD-DFRT) method are compared to both previously reported Delta SCF calculat ions and experiment. The results show that, in general, excited states of m etal oxide and metallocene compounds are well described by TD-DFRT. However , serious difficulties are met with the CrF6 system.