Electronic structure of the ground and l
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Antonio Carlos Borin; JoΓ£o Paulo Gobbo
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Article
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2011
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John Wiley and Sons
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English
β 172 KB
## Abstract Multiconfigurational secondβorder perturbation theory (CASSCF//CASPT2) and quadrupleβΞΆ ANOβRCC basis sets were employed to investigate the ground and lowβlying electronic states of MoB and MoB^+^. Spectroscopic constants, potential energy curves, wavefunctions, Mulliken population analy