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Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory
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.
REYNOLDS, Ryan D. - SHIOZAKI, Toru. Fully relativistic self-consistent field under a magnetic field. In Physical chemistry chemical physics. ISSN 1463-9076, 2015, vol. 17, no. 22, pp. 14280-14283.
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.
DAWES, Richard - NDENGUE, Steve A. Single- and multireference electronic structure calculations for constructing potential energy surfaces. In International reviews in physical chemistry. ISSN 0144-235X, 2016, vol. 35, no. 3, pp. 441-478.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika 
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