An ab initio study of the electronic structure of the boron oxide neutral (BO), cationic (BO⁺), and anionic (BO⁻) species
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Updated: Apr 23, 2026

Assessment of Boron Doped Diamond Electrode Quality and Application to In Situ Modification of Local pH by Water Electrolysis
Published on: January 6, 2016
Ilias Magoulas1, Apostolos Kalemos1
1Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis, Athens 15771, Greece.
Abstract:
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(+)), and 12 (BO(-)) states and the usual molecular parameters have been extracted most of which are in very good agreement with the scarce experimental data. Numerous avoided crossings appear on more or less all of the studied states of the neutral and cationic species challenging the validity of the Born Oppenheimer approximation. Finally, all excited states of the anionic system lie above the ground state of the neutral BO system and are therefore resonances.
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