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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 6548-6555 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A generalization of the shape-consistent Relativistic Effective Core Potential (RECP) method is developed for the case of pseudospinors that may have nodes. Both valence and outermost core pseudospinors are included in the Generalized RECP generation procedure. The numerical potentials have been constructed and the calculations of transition energies and some other properties have been made for the atoms Hg through Bi in the jj-coupling scheme in order to study the treatment of relativistic effects in the scope of the two-component Generalized RECP approach. As compared with the other shape-consistent RECP variants, significant improvement is reached when 5s, 5p, and 5d shells are included in the pseudovalence space. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Structural chemistry 6 (1995), S. 317-321 
    ISSN: 1572-9001
    Keywords: Pseudopotentials ; transition metals ; electronic structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A development of the RECP method for the case of transition and rare earth elements is suggested. New terms with projectors on the occupation numbers ofd andf outermost shells respectively (which can be determined in SCF iterations) are added to the standard RECP operator and the corresponding “self-consistent” RECP terms are generated for atoms Cu, Ag and Au. Significant improvement is achieved in reproduction of atomic excitation energies as compared with the conventional shape-consistent RECP calculation.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 1107-1122 
    ISSN: 0020-7608
    Keywords: relativistic pseudopotentials ; heavy atoms ; method of molecular calculation ; electronic structure ; Gaussian approximation ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Gaussian expansions of the generalized relativistic effective core potential (GRECP) components are reported for elements Hg through Rn. The accuracy of the analytical GRECPs is estimated by calculations of atomic transition energies with the numerical one-configurational wave functions in comparison with Dirac-Fock calculations. The results of the corresponding calculations with the RECPs of other groups are also given. An “averaged error” in the reproduction of the transition energies without the change of the occupation number of the 5d-shell is an order of magnitude smaller than that for the RECPs of other groups. As is demonstrated for the transitions with the change of the occupation number of the 5d-shell in mercury, the largest absolute error of the GRECP is only 1.5-2 times smaller than that of the energy-adjusted pseudopotential (PP) or the RECP of Ross et al. with the same space of explicitly treated electrons. However, the dispersion of these errors is 19⋅10-4 au for the energy-adjusted PP, 35⋅10-4 au for the RECP of Ross et al. and only 4⋅10-4 au for the GRECP. One-configurational spin-averaged calculations of the molecular properties for HgH and HgH+ are carried out and compared with the corresponding results of Häussermann et al.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1107-1122, 1997
    Additional Material: 17 Tab.
    Type of Medium: Electronic Resource
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