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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 70 (1998), S. 623-626 
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The leaky aquifer function W(x, y) is an incomplete Bessel function which has had application in hydrology and more recently in electronic-structure calculations. This article presents an expansion which improves the efficiency of the calculation of W in the only part of its range not treated adequately by previously published methods, namely, the regime where x and y are both larger than unity but one is much larger than the other.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 623-626, 1998
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 68 (1998), S. 385-404 
    ISSN: 0020-7608
    Keywords: lattice sums ; Ewald method ; electrostatic energy ; two-dimensional ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This study presents formulas for the electrostatic energy of lattices with two-dimensional periodicity, based on Fourier representations and alternatively on the Ewald procedure for convergence acceleration. The work extends the contributions of previous investigators by taking full advantage of plane-group symmetry and by providing analytical formulas for all derivatives of the energy through second order. The derivatives considered include those with respect to the positions of all charges within the unit cell, those with respect to the lattice vectors (cell deformations), and those involving both types of variables.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 68: 385-404, 1998
    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. 913-916 
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The leaky aquifer function W(x,y), an incomplete Bessel function which has had application in hydrology, is now also arising in electronic-structure calculations on periodic systems. This work presents an expansion which improves the efficiency of calculation of W in the range where x and y are comparable and both are larger than unity. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 913-916, 1997
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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