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Inclusion of mean-field spin–orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties

  1. TitleInclusion of mean-field spin–orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties
    Par.titleZahrnutie spriemernených spin-orbitálnych efektov nad dvojkompoentnými spinormi: pilotné výpočty atómových a molekulových vlastností
    Author infoMiroslav Iliaš ... [et al.]
    Author Iliaš Miroslav 1975- (50%) UMBFP08 - Katedra chémie
    Co-authors Kellö Vladimír (20%)
    Visscher Lucas (20%)
    Schimmelpfennig Berndt
    Source document The Journal of Chemical Physics. Vol. 115, no. 21 (2001), pp. 9667-9674. - New York : American Institute of Physics, 2001
    Keywords mean-field spin-orbit effects   two-component spinors   molecular properties  
    LanguageEnglish
    CountryUnited States of America
    systematics 54
    AnnotationRelativity is accounted for by Douglas–Kroll transformed one-electron operators: scalar (spin-free) and so called mean-field spin–orbit terms. The interelectronic interaction is represented by the nonrelativistic Coulomb operator.
    Public work category ADC
    No. of Archival Copy22448
    Repercussion category TU, Zheyan - WANG, Fan - LI, Xiangyuan. Equation-of-motion coupled-cluster method for ionized states with spin-orbit coupling. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 136, no. 17, article no. 174102.
    NAKAJIMA, Takahito - HIRAO, Kimihiko. The Douglas-Kroll-Hess approach. In Chemical reviews. ISSN 0009-2665, 2012, vol. 112, no. 1, pp. 385-402.
    ZOU, Wenli - FILATOV, Michael - CREMER, Dieter. An improved algorithm for the normalized elimination of the small-component method. In Theoretical chemistry accounts. ISSN 1432-881X, 2011, vol. 130, no. 4-6, pp. 633-644.
    HERMANN, Andreas - FURTHMUELLER, Juergen - GAEGGELER, Heinz W. - SCHWERDTFEGER, Peter. Spin-orbit effects in structural and electronic properties for the solid state of the group-14 elements from carbon to superheavy element 114. In Physical review B. ISSN 1098-0121, 2010, vol. 82, no. 15, article no. 155116.
    ZENG, Tao - FEDOROV, Dmitri G. - KLOBUKOWSKI, Mariusz. Multireference study of spin-orbit coupling in the hydrides of the 6p-block elements using the model core potential method. In Journal of chemical physics. ISSN 0021-9606, 2010, vol. 132, no. 7, article no. 074102.
    KNECHT, Stefan - JENSEN, Hans Jorgen Aa - FLEIG, Timo. Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH. In Journal of chemical physics. ISSN 0021-9606, 2010, vol. 132, no. 1, article no. 014108.
    DOLG, Michael - CAO, Xiaoyan. Accurate relativistic small-core pseudopotentials for actinides. Energy adjustment for uranium and first applications to uranium hydride. In Journal of physical chemistry A. ISSN 1089-5639, 2009, vol. 113, no. 45, pp. 12573-12581.
    WANG, Fan - GAUSS, Juergen. Analytic second derivatives in closed-shell coupled-cluster theory with spin-orbit coupling. In Journal of chemical physics. ISSN 0021-9606, 2009, vol. 131, no. 16, article no. 164113.
    PERNPOINTNER, Markus - HASHMI, A. Stephen K. Fully relativistic, comparative investigation of gold and platinum alkyne complexes of relevance for the catalysis of nucleophilic additions to alkynes. In Journal of chemical theory and computation. ISSN 1549-9618, 2009, vol. 5, no. 10, pp. 2717-2725.
    CHIODO, Sandro G. - RUSSO, Nino. One-electron spin-orbit contribution by effective nuclear charges. In Journal of computational chemistry. ISSN 0192-8651, 2009, vol. 30, no. 5, pp. 832-839.
    WANG, Fan - GAUSS, Juergen. Analytic energy gradients in closed-shell coupled-cluster theory with spin-orbit coupling. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 129, no. 17, article no. 174110.
    WANG, Fan - GAUSS, Juergen - VAN WUELLEN, Christoph. Closed-shell coupled-cluster theory with spin-orbit coupling. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 129, no. 6, article no. 064113.
    CHIODO, Sandro - RUSSO, Nino. Determination of spin-orbit coupling contributions in the framework of density functional theory. In Journal of computational chemistry. ISSN 0192-8651, 2008, vol. 29, no. 6, pp. 912-920.
    PERALTA, J. E. - SCUSERIA, G. E. Relativistic all-electron two-component self-consistent density functional calculations including one-electron scalar and spin-orbit effects. In Journal of chemical physics. ISSN 0021-9606, 2004, vol. 120, no. 13, pp. 5875-5881.
    WANG, F. - LI, L. M. - LIU, W. J. A scheme for jointed two component-scalar relativistic density functional calculations of systems containing heavy elements. In Chemical journal of Chinese Universities-Chinese. ISSN 0251-0790, 2004, vol. 25, no. 2, pp. 299-303.
    MATSUNAGA, N. - KOSEKI, S. - LIPKOWITZ, K. B. et al. Modeling of spin-forbidden reactions. In Reviews in computational chemistry. New York : WILEY, 2004. ISBN 0-471-44525-8, pp. 101-152.
    RETEGAN, Marius - COX, Nicholas - PANTAZIS, Dimitrios A. - NEESE, Frank. A first-principles approach to the calculation of the on-site zero-field splitting in polynuclear transition metal complexes. In Inorganic chemistry. ISSN 0020-1669, 2014, vol. 53, no. 21, pp. 11785-11793.
    KNECHT, Stefan - LEGEZA, Oers - REIHER, Markus. Communication : four-component density matrix renormalization group. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 140, no. 4, article no. D41101.
    MILNE, Bruce F. Enhancement of nonlinear optical properties in late group 15 tetrasubstituted cubanes. In Dalton transactions. ISSN 1477-9226, 2014, vol. 43, no. 17, pp. 6333-6338.
    Catal.org.BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici
    Databasexpca - PUBLIKAČNÁ ČINNOSŤ
    ReferencesPERIODIKÁ-Súborný záznam periodika
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Number of the records: 1  

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