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A theoretical study of the BO2+ dication
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SYSNO ASEP 0326118 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title A theoretical study of the BO2+ dication Title Teoretická studie dikationtu BO2+ Author(s) Fišer, J. (CZ)
Polák, Rudolf (UFCH-W)Source Title Chemical Physics Letters. - : Elsevier - ISSN 0009-2614
Roč. 471, 4-6 (2009), s. 198-201Number of pages 4 s. Language eng - English Country NL - Netherlands Keywords configuration-integration calculations ; spectrum ; boron ; spectroscopy ; stability Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects 1ET400400410 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) IAA400400504 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000264317100003 DOI 10.1016/j.cplett.2009.02.038 Annotation Potential energy curves for twelve low-lying electronic states of the BO2+ dication have been calculated using internally contracted multireference MRCI, MRCI+Q and ACPF methods and the coupled-cluster RCCSD(T) approach. Spectroscopic constants and transition energies of BO2+ have been determined and the double ionization energy of BO has been estimated. The spin-orbit induced predissociation from the lowest vibrational levels of the electronic ground state of BO2+ has been predicted to be the most efficient decay route of the dication. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2010
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