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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 100 (1998), S. 124-133 
    ISSN: 1432-2234
    Keywords: Key words: Core-polarization potential ; Pseudopotential ; Lanthanides ; Ytterbium ; Van der Waals interaction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The ground state of the van der Waals-type lanthanide dimer Yb2 has been studied by means of relativistic energy-consistent ab initio pseudopotentials using three different core definitions. Electron correlation was treated by coupled-cluster theory, whereby core-valence correlation effects have been accounted for either explicitly by correlating the energetically highest coreorbitals or implicitly by means of an effective core-polarization potential. Results for the first and second atomic ionization potentials, the atomic dipole polarizability, and the spectroscopic constants of the molecular ground state are reported. Low-lying excited states have been investigated with spin-orbit configuration interaction calculations. It is also demonstrated for the whole lanthanide series that correlation effects due to the atomic-like, possibly open 4f-shell in lanthanides can be modeled effectively by adding a core-polarization potential to pseudopotentials attributing the 4f-shell to the core.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    The European physical journal 6 (1999), S. 243-254 
    ISSN: 1434-6079
    Keywords: PACS. 36.40.-c Atomic and molecular clusters
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract: Characteristic properties as well as possible differences in bonding of small group 12 clusters ( , Cd, Hg; ) have been investigated by quantum chemical ab initio methods, i.e., relativistic large-core pseudopotentials, core-polarization potentials and coupled-cluster correlation treatments. A comparison of cohesive energies and spectroscopic properties like ionization potentials, electron affinities, and vibrational frequencies reveals a close similarity between the clusters of Cd and Hg. For Zn clusters we observed an exceptional increase in stability between and . In order to get a more qualitative picture of the covalent contributions to bonding we have calculated the electron localization function (ELF). The ELF analysis is in accordance with the calculated spectroscopic properties and shows predominant van der Waals interactions with weak covalent contributions for all the cluster sizes considered.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 61 (1997), S. 101-105 
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The correlation-function potential-harmonic and generalized Laguerre function method (CFPHGLF) proposed recently by us is used to directly solve the Schrödinger equations of low-lying triplet states n3S (n = 2-5) for a set of heliumlike systems, including He, Li+, and Be2+. The eigenenergies converge fast and steadily with potential harmonics (PH) and generalized Laguerre functions (GLF). With 10 PH, the percentage errors in the convergent ionization energies for 23S, 33S, 43S, and 53S states of the helium atom are 0.548, 0.291, 0.247, and 0.265% relative to the Hylleraas CI variational values. Somewhat better precision is achieved for Li+ and Be2+ systems. © 1997 John Wiley & Sons, Inc.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 55 (1995), S. 47-52 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: By expanding the atomic wave function in potential harmonics (PH) and generalized Laguerre functions (GLF), we derived the recurrence relation of the expansion coefficients and then performed calculations for four He-like three-body systems. In comparison with the complete set calculation (HHGLF), we find that the errors in eigenenergies introduced by the PHGLF scheme are approximately 0.00033, 0.00025, 0.00022, and 0.00021 au for the ground-state H-, He, Li+, and Be2+ systems, respectively, and that for excited states the error is slightly higher and decreases with the grand angular momentum. The present results indicate that the PHGLF scheme is such an efficient means to reduce the degeneracy of the hyperspherical harmonics (HH) for three-body problems that it can give more satisfactory results than can the HHGLF method with much smaller eigenmatrices. © 1995 John Wiley & Sons, Inc.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
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