Theoretical prediction of new noble-gas molecules OBNgF (Ng = Ar, Kr, and Xe)

High-level electronic structure calculation has been performed on the noble-gas molecules OBArF, OBKrF, and OBXeF. The energetics of the two unimolecular dissociation pathways, (1) OBNgF → OB + Ng + F, and (2) OBNgF → OBF + Ng, were also calculated. The B–Ng bonds were calculated to be 1.8–2.2 Å and...

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Published inChemical physics letters Vol. 402; no. 4; pp. 514 - 518
Main Authors Lin, Tsun-Yi, Hsu, Jeng-Bin, Hu, Wei-Ping
Format Journal Article
LanguageEnglish
Published Elsevier B.V 04.02.2005
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Summary:High-level electronic structure calculation has been performed on the noble-gas molecules OBArF, OBKrF, and OBXeF. The energetics of the two unimolecular dissociation pathways, (1) OBNgF → OB + Ng + F, and (2) OBNgF → OBF + Ng, were also calculated. The B–Ng bonds were calculated to be 1.8–2.2 Å and were found to be covalent in nature. Highly positive charges were assigned to B and Ng atoms and highly negative charges to O and F atoms. Both unimolecular dissociation pathways were found to have high energy barriers (>15 kcal/mol), and thus suggests that OBNgF are dynamically stable species.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2004.12.090