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Electronic Structure Theory in Momentum Space

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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))

Abstract

A momentum space MO theory is developed, using the Fourier transforms of various effective Fock Hamiltonians defined for molecules and polymers in position space. As proved by the examples of H2 and H3, the molecular orbitals of polyatomic molecules can be computed without resorting to expansions in terms of basis functions, by solving the momentum space Hartree-Fock equations numerically. A special attention is paid to the integration scheme involving p, θ and φ polar coordinates.

“A Joseph Fourier, Préfet de llsèie de 1801 à 1815”

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Author information

Authors and Affiliations

  1. Laboratoire de Biochimie Théorique de l’I.B.P.C., 13, rue Pierre et Marie Curie, F-75005, Paris, France

    G. Berthier

  2. Laboratoire de Chimie, Ecole Normale Supérieure, 1, rue Maurice Arnoux, F-92120, Montrouge, France

    M. Defranceschi

  3. Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, 61, rue de Bruxelles, B-5000, Namur, Belgium

    J. Delhalle

Authors
  1. G. Berthier
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  2. M. Defranceschi
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  3. J. Delhalle
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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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Berthier, G., Defranceschi, M., Delhalle, J. (1989). Electronic Structure Theory in Momentum Space. 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_10

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  • DOI: https://doi.org/10.1007/978-94-009-2329-4_10

  • 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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