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Singlet-triplet interaction in Group 2 M2O hypermetallic oxides

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2014
Authors
Ostojić, Bojana
Jensen, Per
Schwerdtfeger, P.
Bunker, P. R.
Article (Published version)
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Abstract
This ab initio study of Group 2 M2O hypermetallic oxides focuses mainly on the two heaviest members, Ba20 and Ra20. In accordance with previous studies in our group on the Be, Mg, Ca and Sr hypermetallic oxides, we find that the Ba0Ba and Ra0Ra molecules have a linear X1Eg+ ground electronic state and a very low lying first excited 5/3Eu+ triplet electronic state. Special attention is placed on calculating and understanding how the singlet-triplet splitting and singlet-triplet interaction strength vary down the series. The calculations reveal that MgOMg shows the largest singlet-triplet splitting and does not fit into the overall trend down the Group 2 series of elements. However, in all cases the extent of the singlettriplet interaction between vibronic levels of the (X) over tilde and (alpha) over tilde states is very small. On the experimental side, there is literature evidence for the formation of electronically excited Ba2O in oxidation reactions of barium dimers, and our calculat...ions of excited singlet and triplet state energies support that assignment.

Keywords:
BaOBa / RaORa / Ab initio 3D potential energy surfaces / Rovibronic spectra / Singlet-triplet interaction / Hypermetallicity
Source:
Journal of Molecular Spectroscopy, 2014, 301, 20-24
Publisher:
  • Academic Press Inc Elsevier Science, San Diego
Projects:
  • The study of physicochemical and biochemical processes in living environment that have impacts on pollution and the investigation of possibilities for minimizing the consequences (RS-172001)
  • Deutsche Forschungsgemeinschaft
  • Fonds der Chemischen Industrie
Note:
  • The peer-reviewed version: http://cer.ihtm.bg.ac.rs/handle/123456789/3167

DOI: 10.1016/j.jms.2014.05.003

ISSN: 0022-2852

WoS: 000338823600005

Scopus: 2-s2.0-84901942933
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/1559
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