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  • 1
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Es wird eine Theorie für die Koordinaten r a und r b (r b =max(r 1 , r 2 ), r a =min(r 1 , r 2 ) entwickelt, um formale Lösungen der Schrödingergleichung von heliumartigen Systemen zu erhalten. Die Kernbewegung wird durch eine Korrektur berücksichtigt. Vier sehr wichtige Termgruppen des Grundzustandes ergeben im Falle der Radialgleichung eine gute Näherung für das Grenzverhalten, und zwar unabhängig vom Variationstheorem. Dreizehn sehr wichtige Terme aus den erwähnten vier Termgruppen bilden die Grundlage für exakte Variationsrechnungen.
    Notes: Abstract The theory of co-ordinates r a , r b , with r b = max(r 1 , r 2 ) and r a = min(r 1 ; r 2 ) is developed to yield formal solutions for Schroedinger equations of helium theoretical chemistry. The correction for nuclear motion is included. Four most significant sets of terms in the ground state for the radial equation give a good approximation for the radial limit independently of the variation theorem. Thirteen most significant terms from the four sets are the basis for accurate variation calculations. A new radial limit is obtained.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 1065-1078 
    ISSN: 0020-7608
    Keywords: very precise eigenvalues ; very accurate grid method ; general solution for Schrödinger equations ; rapidly convergent treatment for helium eigenvalues ; superconvergence ; optimization of grids ; treatment of continuum ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An extension to the theory of Schrödinger equations has been made which enables the derivation of eigenvalues from a consideration of a very small part of geometric space. The concomitant unwanted continuum effects have been removed. The theory enables very convergent or “superconvergent” calculations. In the case of the helium ground state, E=-2.90372437703411987 Eh was obtained from 251 terms. The result is comparable to that from the largest variation calculations so far carried out reinforced by extrapolation techniques. The theory is extensible to atoms and molecules irrespectively of the number of electrons or nuclear centers. In these cases, the advantage of “superconvergent” calculations will be more pronounced than in the case of helium.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1065-1078, 1997
    Additional Material: 9 Tab.
    Type of Medium: Electronic Resource
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