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Theoretical study of low-lying excited states of HSX (X=F, Cl, Br, I)

✍ Scribed by Chen, Hengjie; Perera, Ajith; Watson, Thomas; Bartlett, Rodney J.

Book ID
122203022
Publisher
Elsevier Science
Year
2014
Tongue
English
Weight
288 KB
Volume
602
Category
Article
ISSN
0009-2614

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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