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Molecular and electronic structure of the low-lying electronic states of the 1-pyrazolyl and 1-imidazolyl radicals

✍ Scribed by Bofill, Josep M.; Olivella, Santiago; Sole, Albert

Book ID
120416668
Publisher
American Chemical Society
Year
1989
Tongue
English
Weight
861 KB
Volume
111
Category
Article
ISSN
0002-7863

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πŸ“œ SIMILAR VOLUMES

Electronic structure of the ground and l
Electronic structure of the ground and low-lying electronic states of MoB and MoB+
✍ Antonio Carlos Borin; JoΓ£o Paulo Gobbo πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 172 KB

## Abstract Multiconfigurational second‐order perturbation theory (CASSCF//CASPT2) and quadruple‐΢ ANO‐RCC basis sets were employed to investigate the ground and low‐lying electronic states of MoB and MoB^+^. Spectroscopic constants, potential energy curves, wavefunctions, Mulliken population analy