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Momentum Space Coordinate Transformations and their use in Numerical Orbital Calculations

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Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules

Part of the book series: NATO ASI Series ((ASIC,volume 271))

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Abstract

The truncation of momentum space is a major source of error in the calculation of accurate numerical orbitals for polyatomic systems. We show that coordinate transformations can eliminate this problem. Transformations of both polar and Cartesian coordinates are discussed.

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Author information

Authors and Affiliations

  1. Department of Chemistry, University of Puerto Rico, Rio Pedras, Puerto Rico, 00931, USA

    Y. Ishikawa

  2. Department of Physics, University of Florida, Gainesville, Florida, 32611, USA

    S. A. Alexander

Authors
  1. Y. Ishikawa
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  2. S. A. Alexander
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Editor information

Editors and Affiliations

  1. Laboratoire de Chimie, Ecole Normale Supérieure de Paris, France

    Mireille Defranceschi

  2. Département de Chimie, Facultés Universitaires Notre-Dame de la Paix, Namur, Belgium

    Joseph Delhalle

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© 1989 Kluwer Academic Publishers

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Ishikawa, Y., Alexander, S.A. (1989). Momentum Space Coordinate Transformations and their use in Numerical Orbital Calculations. In: Defranceschi, M., Delhalle, J. (eds) Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules. NATO ASI Series, vol 271. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-2329-4_18

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  • DOI: https://doi.org/10.1007/978-94-009-2329-4_18

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-7547-3

  • Online ISBN: 978-94-009-2329-4

  • eBook Packages: Springer Book Archive

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