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Scattering of X-Rays and High-Energy Electrons from Molecules: Comparison of Ab Initio Calculations with Experiment

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Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules

Abstract

Recent high-precision measurements of the elastic and inelastic scattering of electrons over a wide range of momentum transfer have renewed interest in the theoretical investigation of electron scattering from molecular systems. It is well known that high-energy electron scattering measurements offer a reliable way of examining the quality of molecular wavefunctions and for estimating the molecular binding energy. It is generally accepted [1] that high quality Hartree Fock (HF) wavefunctions are well suited to predict one-electron properties and therefore can be expected to be sufficient to account for most of the effects of bonding on the electron density (and the elastic scattering cross-section) in a closed shell molecule. However, the observable quantity is very often the total (elastic + inelastic) cross-section. Thus total cross-sections — which are related to the two-electron distribution function (intracule) — evaluated from HF wavefunctions are not expected to be reliable, inasmuch as two-electron expectation values are known to be rather sensitive to electron correlation effects which are not properly accounted for in the HF theory.

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Author notes

  1. A. N. Tripathi

    Present address: Department of Physics, University of Roorkee, Roorkee, 247667, India

Authors and Affiliations

  1. Department of Chemistry, Queen’s University, Kingston, Ontario, K7L 3N6, Canada

    A. N. Tripathi & Vedene H. Smith Jr.

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  1. A. N. Tripathi
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  2. Vedene H. Smith Jr.
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Editor information

Editors and Affiliations

  1. Quantum Theory Project, University of Florida, USA

    Rodney J. Bartlett

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© 1985 D. Reidel Publishing Company

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Tripathi, A.N., Smith, V.H. (1985). Scattering of X-Rays and High-Energy Electrons from Molecules: Comparison of Ab Initio Calculations with Experiment. In: Bartlett, R.J. (eds) Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-5474-8_15

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  • DOI: https://doi.org/10.1007/978-94-009-5474-8_15

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-8917-3

  • Online ISBN: 978-94-009-5474-8

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