## Abstract Restricted‐spin coupled‐cluster single‐double plus perturbative triple excitation {RCCSD(T)} potential energy functions (PEFs) of the $ \tilde X $^2^B~2~ state of ScO~2~ and the $ \tilde X $^1^A~1~ state of ScO~2~^−^ were computed, employing the augmented correlation‐consistent polarize
An Ab Initio Study of the Low-Lying Electronic States of YO 2 and Franck−Condon Simulation of the First Photodetachment Band of YO 2−
✍ Scribed by Lee, Edmond P. F.; Dyke, John M.; Mok, Daniel K. W.; Chau, Foo-tim
- Book ID
- 127392380
- Publisher
- American Chemical Society
- Year
- 2008
- Tongue
- English
- Weight
- 143 KB
- Volume
- 112
- Category
- Article
- ISSN
- 1089-5639
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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'