Ab initio CI calculations have been performed for the X \* Z', A \*R, and B' \*Z\* states of MgH, correlating ordy the three valence electrons. This procedure is found to give good agreement with experimental data. In particular, we fmd that the B' state is w&ly bound with re = 4.9 au and exhibits s
Theoretical study of the electronic ground states and low-lying singlet excited states of thiophene-based spirofluorenes
β Scribed by RunFeng Chen; Cong Ma; JingFang Pan; Chao Zheng; Wei Huang
- Publisher
- Science in China Press (SCP)
- Year
- 2011
- Tongue
- English
- Weight
- 541 KB
- Volume
- 54
- Category
- Article
- ISSN
- 1672-1799
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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
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