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A DFT Study of the Low-Lying Singlet Excited States of the All-Trans Peridinin in vacuo

✍ Scribed by Spezia, Riccardo; Zazza, Costantino; Palma, Amedeo; Amadei, Andrea; Aschi, Massimiliano

Book ID
126997903
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
87 KB
Volume
108
Category
Article
ISSN
1089-5639

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A theoretical study of the low-lying exc
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✍ Piotr Borowski; Markus FΓΌlscher; Per-Γ…ke Malmqvist; BjΓΆrn O. Roos πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 689 KB

A theoretical study has been performed on the five lowest excited states of the ozone molecule using multiconfigurational second-order perturbation theory (CASPT2). The predicted order of states is: 3A 2 (T O = 1.15 eV), 3B 2 (T O = 1.33 eV), 3B 1 (T O ---1.33 eV), 1A 2 (T O = 1.44 eV) and 1B 1 (T O