Description of excited states in [Re(Imidazole)(CO)3 (Phen)](+) including solvent and spin-orbit coupling effects Density functional theory versus multiconfigurational wavefunction approach

Description of excited states in [Re(Imidazole)(CO)3 (Phen)](+) including solvent and spin-orbit coupling effects : Density functional theory versus multiconfigurational wavefunction approach

© 2016 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 37(2016), 27 vom: 15. Okt., Seite 2454-66
1. Verfasser: Fumanal, Maria (VerfasserIn)
Weitere Verfasser: Daniel, Chantal
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2016
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't absorption spectroscopy density functional theory quantum chemistry rhenium (I) complexes spin-orbit coupling wave function
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