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A theoretical study of the low-lying excited states of thieno[3,4-b]pyrazine

✍ Scribed by Gómez-Jiménez, María D.; Pou-Amérigo, Rosendo; Ortí, Enrique

Book ID
121265254
Publisher
American Institute of Physics
Year
2009
Tongue
English
Weight
713 KB
Volume
131
Category
Article
ISSN
0021-9606

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✍ Piotr Borowski; Markus Fülscher; Per-Åke Malmqvist; Björn O. Roos 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 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