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Title Systematic study and uncertainty evaluation of P, T-odd molecular enhancement factors in BaF Author info Pi A. B. Haase, Diewertje J. Doeglas ... [et al.] Author Haase Pi A. B. (5%)
Co-authors J. Doeglas Diewertje (5%)
Boeschoten Alexander (5%)
Eliav Efraim (5%)
Iliaš Miroslav 1975- (5%) UMBFP08 - Katedra chémie
Aggarwal Parul (5%)
Bethlem H. L. (5%)
Borschevsky Anastasia (5%)
Esajas Kevin (5%)
Hao Yongliang (5%)
Hoekstra Steven (5%)
Marshall Virginia R. (5%)
Meijknecht Thomas B. (5%)
Mooij Maarten C. (5%)
Steinebach Kees (5%)
Timmermans Rob G. E. (5%)
Touwen Anno P. (5%)
Ubachs Wim (5%)
Willmann Lorenz (5%)
Yin Yanning (5%)
Source document The Journal of Chemical Physics. Vol. 155, no. 3 (2021), pp. [034309-1-034309-14]. - New York : American Institute of Physics, 2021 Keywords BaF dipólový moment elektrónové vlastnosti Form. Descr. články - journal articles Language English Country United States of America Annotation In this work, we use the finite field relativistic coupled cluster approach to calculate the Wd and Ws parameters in the ground state of the BaF molecule. URL Link na plný text Public work category ADC No. of Archival Copy 50734 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
article
Title Electronic structure and properties of MAu and MOH, where M = Tl and Nh: New data Author info V. Pershina, M. Iliaš Author Pershina Valeria (1%)
Co-authors Iliaš Miroslav 1975- (99%) UMBFP08 - Katedra chémie
Source document Chemical physics letters. Vol. 694 (2018), pp. 107-111. - Amsterdam : Elsevier B.V., 2018 Keywords elektrónová štruktúra elektrónové vlastnosti reaktivita - reaktivity volatilita Language English Country Netherlands systematics 54 Annotation 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 URL Link na plný text Public work category ADC No. of Archival Copy 42181 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
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