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Methods in Computational Molecular Physics pp 299–333Cite as

Schrödinger Spectra

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Part of the book series: NATO ASI Series ((ASIC,volume 113))

Abstract

Ritz variational methods [1] have long provided a basis for quantitative studies of the eigenstates of atoms and molecules [2]. The wave functions obtained in this way employing appropriate one-electron basis sets and corresponding many-electron configurational state functions generally furnish useful approximations to the ground and low-lying bound excited states of the atom or molecule of interest [3,4]. Closely related computational methods are also employed in construction of approximations to the low-lying poles and residues of molecular many-body Green’s functions [5,6]. In the present article, it is shown that useful approximations to all the bound and scattering states of complex molecules are obtained under appropriate conditions from this familiar computational methodology [7]. As a consequence, it proves possible to study molecular excitation and ionization spectra employing a common unified computational procedure.

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Author information

Authors and Affiliations

  1. Department of Chemistry, Indiana University, Bloomington, Indiana, 47405, USA

    P. W. Langhoff

  2. Max Planck Institut für Astrophysik, Karl-Schwarzschild-Strasse 1, 8046, Garching bei München, Federal Republic of Germany

    P. W. Langhoff

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  1. P. W. Langhoff
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Editor information

Editors and Affiliations

  1. Max-Planck-Institute for Physics and Astrophysics, Garching, West Germany

    G. H. F. Diercksen

  2. Theoretical Chemistry Department, University of Oxford, Oxford, UK

    S. Wilson

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© 1983 D. Reidel Publishing Company, Dordrecht, Holland

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Langhoff, P.W. (1983). Schrödinger Spectra. In: Diercksen, G.H.F., Wilson, S. (eds) Methods in Computational Molecular Physics. NATO ASI Series, vol 113. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-7200-1_12

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  • DOI: https://doi.org/10.1007/978-94-009-7200-1_12

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-009-7202-5

  • Online ISBN: 978-94-009-7200-1

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