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  • 1990-1994  (2)
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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    The European physical journal 18 (1991), S. 365-372 
    ISSN: 1434-6079
    Keywords: 31.15+9 ; 31.20 Di ; 31.20 Tz ; 34.20 -b
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Large gaussian basis sets are employed in simultaneous configuration interaction calculations for the ground states of isoelectronic diatomic molecules. The resulting potential energy curves for three members respectively of four different isoelectronic molecule sequences show the applicability of the method. Comparisons with available results of standard configuration interaction calculations for selected molecules are given. Using our method we often get lower upper bounds for the electronic energy, save computer time and treat physically totally different molecules simultaneously.
    Type of Medium: Electronic Resource
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  • 2
    Publication Date: 2014-02-26
    Description: Using the perturbational-variational Rayleigh-Ritz matrix formalism, the 1/Z-expansion for the ground state of the isoelectronic $H_2$ sequence in the range of the internuclear distance $0.2\le R \le 9.0$ is calculated. Also lower bounds of the radius of convergence, based on Kato's theory of linear operators, are given. The numerical results of the 1/Z-expansion can be compared with the exact results and do not converge in the whole R-range. This behavior is in qualitative agreement with the lower bounds for the radius of convergence and enlights some still open properties of 1/Z- expansions for this sequence in the literature. {\bf PACS:} 31.15 + q; 31.20 Di; 31.20 Tz.
    Keywords: ddc:000
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/pdf
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