Article ID Journal Published Year Pages File Type
5374606 Chemical Physics 2012 6 Pages PDF
Abstract
► PtPOP∗, M-PtPOP∗ and M2-PtPOP∗ (M = Tl, Ag) in solution were calculated with TD-DFT. ► Accurate 3D structural parameters in triplet excited states were obtained. ► The results were compared directly with ultrafast X-ray scattering data. ► The complementary nature of TD-DFT with experimental measurements was illustrated.
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Theoretical study of the triplet excited state of PtPOP and the exciplexes M-PtPOP (M = Tl, Ag) in solution and comparison with ultrafast X-ray scattering results
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