Extended MC SCF computations of the CAS SCF type have been performed on four energetically low-lying electronic states of Her?+ dications. The X 'Z + ground state is predicted to be thermodynamically stable by 0.72 eV, while the a 'II and A 'II excited states represent metastable species with barrie
Theoretical study of the low-lying electronic states of the CN2+ dication
β Scribed by Vincent Brites
- Book ID
- 116379884
- Publisher
- Elsevier
- Year
- 2011
- Tongue
- English
- Weight
- 376 KB
- Volume
- 969
- Category
- Article
- ISSN
- 2210-271X
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Ab initio molecular-orbital calculations have been carried out on the low-lying triplet and singlet electronic states of the H&N+ cation, at the SCF and Moller-Plesset levels of theory. Both triplet 'AZ and 3BZ electronic states have similar energies. The barriers to isomerization to the 'A" and 'A'