Atomic parameters for semi-empirical SCF-LCAO-MO calculations View Full Text


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Article Info

DATE

1967-01

AUTHORS

J. M. Sichel, M. A. Whitehead

ABSTRACT

Atomic core and electron-repulsion components of the Hamiltonian matrix elements, for s and p valence orbitals, have been evaluated from atomic valence-state energies. Atomic parameters for semi-empirical, self-consistent field, molecular-orbital calculations with the “complete neglect of differential overlap” (CNDO) approximation are given for non-transition elements of the first four rows of the periodic table. The application of these parameters to the evaluation of interatomic parameters for calculations with the CNDO approximation is discussed. More... »

PAGES

32-40

References to SciGraph publications

  • 1964-01. Some remarks on the Pariser-Parr-Pople method in THEORETICAL CHEMISTRY ACCOUNTS
  • 1966-01. Pariser and Parr type calculations on saturated hydrocarbons I in THEORETICAL CHEMISTRY ACCOUNTS
  • Identifiers

    URI

    http://scigraph.springernature.com/pub.10.1007/bf00537366

    DOI

    http://dx.doi.org/10.1007/bf00537366

    DIMENSIONS

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