Singlet-triplet interaction in Group 2 M2O hypermetallic oxides
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2014
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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.
Ključne reči:
BaOBa / RaORa / Ab initio 3D potential energy surfaces / Rovibronic spectra / Singlet-triplet interaction / HypermetallicityIzvor:
Journal of Molecular Spectroscopy, 2014, 301, 20-24Izdavač:
- Academic Press Inc Elsevier Science, San Diego
Finansiranje / projekti:
- Proučavanje fizičkohemijskih i biohemijskih procesa u životnoj sredini koji utiču na zagađenje i istraživanje mogućnosti za minimiziranje posledica (RS-MESTD-Basic Research (BR or ON)-172001)
- Deutsche Forschungsgemeinschaft
- Fonds der Chemischen Industrie
Napomena:
- 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
Institucija/grupa
IHTMTY - JOUR AU - Ostojić, Bojana AU - Jensen, Per AU - Schwerdtfeger, Peter AU - Bunker, P. R. PY - 2014 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1559 AB - 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 calculations of excited singlet and triplet state energies support that assignment. PB - Academic Press Inc Elsevier Science, San Diego T2 - Journal of Molecular Spectroscopy T1 - Singlet-triplet interaction in Group 2 M2O hypermetallic oxides VL - 301 SP - 20 EP - 24 DO - 10.1016/j.jms.2014.05.003 ER -
@article{ author = "Ostojić, Bojana and Jensen, Per and Schwerdtfeger, Peter and Bunker, P. R.", year = "2014", 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 calculations of excited singlet and triplet state energies support that assignment.", publisher = "Academic Press Inc Elsevier Science, San Diego", journal = "Journal of Molecular Spectroscopy", title = "Singlet-triplet interaction in Group 2 M2O hypermetallic oxides", volume = "301", pages = "20-24", doi = "10.1016/j.jms.2014.05.003" }
Ostojić, B., Jensen, P., Schwerdtfeger, P.,& Bunker, P. R.. (2014). Singlet-triplet interaction in Group 2 M2O hypermetallic oxides. in Journal of Molecular Spectroscopy Academic Press Inc Elsevier Science, San Diego., 301, 20-24. https://doi.org/10.1016/j.jms.2014.05.003
Ostojić B, Jensen P, Schwerdtfeger P, Bunker PR. Singlet-triplet interaction in Group 2 M2O hypermetallic oxides. in Journal of Molecular Spectroscopy. 2014;301:20-24. doi:10.1016/j.jms.2014.05.003 .
Ostojić, Bojana, Jensen, Per, Schwerdtfeger, Peter, Bunker, P. R., "Singlet-triplet interaction in Group 2 M2O hypermetallic oxides" in Journal of Molecular Spectroscopy, 301 (2014):20-24, https://doi.org/10.1016/j.jms.2014.05.003 . .