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Localization and Delocalization in Quantum Chemistry pp 91–125Cite as

Effective Molecular Hamiltonians, Pseudopotentials and Molecular Applications

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Part of the book series: Localization and Delocalization in Quantum Chemistry ((LDQC,volume 2))

Abstract

The present paper is devoted to a general methodology to determine effective hamiltonians for various atomic or molecular fragments. These effective operators are derived from the previous knowledge of atomic or molecular wave functions and have an entirely theoretical status. When this formalism is applied to atomic fragments, the corresponding methods belong to the so-called pseudo­potential methods, and lead to atomic core effective potentials. The efficiency of our pseudopotential method is shown through one-electron Hartree-Fock valence-only calculations on molecules con­taining various atoms of the periodic table including transition metal atoms. The calculated values of observables such as bond lengths, bond angles, vibrational force constants and internal rotation barriers are in good agreement with the experimental data when the latter are available.

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Author information

Authors and Affiliations

  1. Laboratoire de Physique Quantique, Université Paul Sabatier, 31077, Toulouse Cedex, France

    Ph. Durand & J. C. Barthelat

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  1. Ph. Durand
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  2. J. C. Barthelat
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Editors and Affiliations

  1. Centre de Mécanique Ondulatoire Appliquée du C.N.R.S., 23, rue du Maroc, Paris 19ème, France

    Odilon Chalvet  & Raymond Daudel  & 

  2. Institut de Biologie Physico-Chimique, 13, rue Pierre et Marie Curie, Paris 5ème, France

    Simon Diner  & Jean Paul Malrieu  & 

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© 1976 D. Reidel Publishing Company, Dordrecht, Holland

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Durand, P., Barthelat, J.C. (1976). Effective Molecular Hamiltonians, Pseudopotentials and Molecular Applications. In: Chalvet, O., Daudel, R., Diner, S., Malrieu, J.P. (eds) Localization and Delocalization in Quantum Chemistry. Localization and Delocalization in Quantum Chemistry, vol 2. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-1456-4_7

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  • DOI: https://doi.org/10.1007/978-94-010-1456-4_7

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-1458-8

  • Online ISBN: 978-94-010-1456-4

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