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RESEARCH PRODUCT
Electronic structure and properties of MAu and MOH, where M = Tl and Nh: New data
Miroslav IliašMiroslav IliašV. Pershinasubject
Valence (chemistry)010304 chemical physicsChemistryElectron shellAnalytical chemistryGeneral Physics and AstronomyElectronic structure010402 general chemistry01 natural sciences0104 chemical sciencesDipolePolarizability0103 physical sciencesMoleculePhysical and Theoretical ChemistryAnisotropyRelativistic quantum chemistrydescription
Abstract Properties of the MAu and MOH (M = Tl and element 113, Nh) molecules were calculated using the 2c-DFT method. The obtained data are needed for evaluation of reactivity of Nh studied by gas-phase chromatography experiments. Results show that Nh should be less reactive (or more volatile) than Tl, both with respect to gold and the hydroxyl group. The reason for that are strong relativistic effects on the valence 7s and 7p electron shells. In difference to the atoms, NhOH may be less volatile than TlOH due to its larger both dipole moment and anisotropic polarizability.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2018-02-01 | Chemical Physics Letters |