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Theoretical Study of the Low-Lying Electronically Excited States of Diacetylene

✍ Scribed by Vila, Fernando; Borowski, Piotr; Jordan, Kenneth D.

Book ID
120608640
Publisher
American Chemical Society
Year
2000
Tongue
English
Weight
86 KB
Volume
104
Category
Article
ISSN
1089-5639

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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