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Ab initio spectroscopic properties for HgTl+
KTH, Superseded Departments, Chemistry.
2000 (English)In: International Journal of Mass Spectrometry, ISSN 1387-3806, E-ISSN 1873-2798, Vol. 201, no 03-jan, 17-21 p.Article in journal (Refereed) Published
Abstract [en]

Relativistic coupled cluster calculations are presented, which describe the potential energy curve of the yet unknown molecule HgTl+, and predict its spectroscopic properties. Correlation consistent pseudopotential valence basis sets were used in order to minimize the basis set superposition error for the weakly interacting atoms. The vibrational-rotational constants were obtained as R-e = 334.2 pm, D-0 = 2272 cm(-1), omega(e) = 46 cm(-1), omega(e)x(e) = 0.17 cm(-1), and B-e = 0.0147 cm(-1) at the CCSD(T) level. The bonding in HgTl+ can be described mainly as a charge induced dipole interaction, thus explaining why this species is stronger bound than isoelectronic Hg-2, which can mainly be described by dispersion forces (R-e = 363 +/- 4 pm, D-0 = 380 +/- 15 cm(-1), omega(e) = 19 cm(-1)).

Place, publisher, year, edition, pages
2000. Vol. 201, no 03-jan, 17-21 p.
Keyword [en]
Van der waals, ab initio calculations, spectroscopic constants, potential-energy curves, ground-state, gold(i) complexes, basis-sets, atoms, hg-2, hg2, electron
Identifiers
URN: urn:nbn:se:kth:diva-19946ISI: 000088603900003OAI: oai:DiVA.org:kth-19946DiVA: diva2:338638
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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