An ab initio study of the electronic structure of the boron oxide neutral (BO), cationic (BO+), and anionic (BO−) species

The BO neutral, cationic, and anionic molecular species have been painstakingly studied through multireference configuration interaction and single reference coupled cluster methods employing basis sets of quintuple cardinality. Potential energy curves have been constructed for 38 (BO), 37 (BO+), an...

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Bibliographic Details
Published in:The Journal of chemical physics 2014-09, Vol.141 (12), p.124308
Main Authors: Magoulas, Ilias, Kalemos, Apostolos
Format: Article
Language:English
Subjects:
ATOMIC AND MOLECULAR PHYSICS
BORN-OPPENHEIMER APPROXIMATION
BORON OXIDES
Cations
Configuration interaction
ELECTRONIC STRUCTURE
EXCITED STATES
GROUND STATES
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
Physics
POTENTIAL ENERGY
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