Calculation of Gas-Phase Electronic Spectra of Transition-Metal Complexes

Details Calculation of Gas-Phase Electronic Spectra of Transition-Metal Complexes Calculation of Gas-Phase Electronic Spectra of Transition-Metal Complexes

Jun 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..conferj09m&link_type=abstract

"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec

Computer Science

Theory

Scientific paper

Despite widespread interest in the electronic structure and spectra of transition-metal complexes such as the starting and intermediate species of redox catalysts for water oxidation or hydrogen production, theoretical predictions of their electronic spectra generally come only from time-dependent density functional theory (TD-DFT) and are limited to one-electron excitations. Here we compare the results of TD-DFT to those of multi-reference configuration-interaction calculations for predicting the electronic spectra of some model and actual transition-metal-containing catalysts. Of particular interest are complexes with redox-active ligands that complicate the assignment of formal oxidation states, and complexes containing second- and third-transition-series metals. footnote

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