Výsledky vyhľadávania
Názov Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory Súbež.n. Výpočty molekulových magnetizovateľností nezávislých od kalibračného počiatku v rámci štvorkomponentnej relativistickej teórie Aut.údaje Miroslav Iliaš ... [et al.] Autor Iliaš Miroslav 1975- (75%) UMBFP08 - Katedra chémie
Spoluautori Jensen Hans Jorgen Aagaard (5%)
Bast Radovan (5%)
Saue Trond (15%)
Zdroj.dok. Molecular Physics. Vol. 111, no. 9-11 (2013), pp. 1373-1381. - Abingdon : Taylor & Francis Group, 2013 Kľúč.slová molecular properties magnetic properties of substances molecular magnetisabilities relativistic effects atómové orbitály - atomic orbitals Jazyk dok. angličtina Krajina Francúzsko Systematika 54 Anotácia The use of magnetic-field dependent London atomic orbitals, also called gauge including atomic orbitals, is known to be an efficient choice for accurate non-relativistic calculations of magnetisabilities. In this work, the appropriate formulas were extended and implemented in the framework of the four-component relativistic linear response method at the self-consistent field single reference level. Benefits of employing the London atomic orbitals in relativistic calculations are illustrated with Hartree–Fock wave functions on the XF3 (X = N, P, As, Sb, Bi) series of molecules. Significantly better convergence of magnetisabilities with respect to the basis set size is observed compared to calculations employing a common gauge origin. In fact, it is mandatory to use London atomic orbitals unless you want to use ridiculously large basis sets. Relativistic effects on magnetisabilities are found to be quite small (<5%) for this particular set of molecules, but should be investigated on a larger set of molecules. We emphasise the breakdown of the connection between the paramagnetic contribution to magnetisabilities and rotational g tensors in the relativistic domain and discuss its origin. Finally, we visualise the magnetisability density which shows markedly atomic features evocative of Pascal’s rules URL Link na zdrojový dokument Kategória publikačnej činnosti ADC Číslo archívnej kópie 26503 Kategória ohlasu YOSHIZAWA, Terutaka - HADA, Masahiko. Gauge-origin dependence of NMR shielding constants in the Douglas-Kroll-Hess method. In Chemical physics letters. ISSN 0009-2614, 2015, vol. 618, pp. 132-141.
AGUSTIN AUCAR, I. - GOMEZ, Sergio S. - GIRIBET, Claudia G. - RUIZ DE AZUA, Martin C. Theoretical study of the relativistic molecular rotational g-tensor. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 19, article no. 194103.
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ANTUSEK, A. - HOLKA, F. Absolute shielding scales for Al, Ga, and In and revised nuclear magnetic dipole moments of Al-27, Ga-69, Ga-71, In-113, and In-115 nuclei. In Journal of chemical physics. ISSN 0021-9606, 2015, vol. 143, no. 7, article no. 074301.
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Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika Title Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory Par.title Výpočty NMR konštánt nezávislých od kalibračného počiatku v relativistickej štvorkomponentnej teórii Author info Miroslav Iliaš, Trond Saue, Thomas Enevoldsen, Hans Jorgen Aa. Jensen Author Iliaš Miroslav 1975- (50%) UMBFP08 - Katedra chémie
Co-authors Saue Trond (20%)
Enevoldsen Thomas (15%)
Jensen Hans Jorgen Aagaard (15%)
Source document The Journal of Chemical Physics. Vol. 131, no. 12 (2009), pp. 124119-124119-13. - New York : American Institute of Physics, 2009 Keywords gauge origin independent calculations nuclear magnetic shielding relativistic four-component theory Language English Country United States of America Annotation The use of perturbation-dependent London atomic orbitals, also called gauge including atomic orbitals, has proven efficient for calculations of NMR shielding constants and other magnetic properties in the nonrelativistic framework. In this paper, the theory of London atomic orbitals for NMR shieldings is extended to the four-component relativistic framework and our implementation is described Public work category ADC No. of Archival Copy 23198 Repercussion category MELO, Juan I. - MALDONADO, Alejandro F. - AUCAR, Gustavo A. Relativistic effects on nuclear magnetic shieldings of CHnX4-n and CHXYZ (X, Y, Z = H, F, Cl, Br, I). In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 137, no. 21, article no. 214319.
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Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika Title Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer Par.title Relativistické efekty v medzimolekulových interakciou indukovaných NMR parametrov diméru xenónu Author info Matti Hanni ... [et al.] Author Hanni Matti
Co-authors Lantto Perttu
Iliaš Miroslav 1975- (30%) UMBFP08 - Katedra chémie
Jensen Hans Jorgen Aagaard
Vaara Juha
Source document The Journal of Chemical Physics. Vol. 127, no. 16 (2007), pp. 164313-164313 [1-13]. - New York : American Institute of Physics, 2007 Keywords relativistic effects NMR parameters Language English Country United States of America systematics 54 Annotation Relativistic effects on the 129Xe nuclear magnetic resonance shielding and 131Xe nuclear quadrupole coupling (NQC) tensors are examined in the weakly bound Xe2 system at different levels of theory including the relativistic four-component Dirac-Hartree-Fock (DHF) method Public work category ADC No. of Archival Copy 22498 Repercussion category WODYNSKI, Artur - REPISKY, Michal - PECUL, Magdalena. A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanides. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 137, no. 1, article no. 014311.
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Co-authors Jensen Hans Jorgen Aagaard (15%)
Kellö Vladimír (15%)
Roos Björn O.
Urban Miroslav
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