Article ID Journal Published Year Pages File Type
5374323 Chemical Physics 2012 7 Pages PDF
Abstract
► The PESs of two RuII-bistridentate complexes have been calculated with TD-DFT. ► The 3MLCT-3MC barriers are in reasonable agreement with experiments. ► The TD-DFT study allows for the evaluation of higher excited states. ► The results suggest that PESs can qualitatively predict excited state properties.
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Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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Excited state potential energy surfaces of bistridentate RuII complexes - A TD-DFT study
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