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Second-Row Molecular Orbital Calculations. 5. A Minimal Basis INDO for Sodium-Chlorine
Journal of the American Chemical Society (1978)
  • Mark S. Gordon
  • Mark D. Bjorke
  • Fred J. Marsh
  • Michael S. Korth
Abstract

An INDO method is developed for molecules containing Na-CJ. Using only valences and p orbitals, the parametrization is carried out in the spirit of the approach originally taken by Pople and co-workers. The reliability of the method is tested by calculating geometries, dipole moments, and internal rotation barriers for approximately 100 molecules. The improvement in predictive ability relative to previous parametrizations is considerable. Predicted geometries are nearly as good as those for ST03G. Dipole moments of molecules containing Si and Clare in excellent agreement with experiment, while for P and S the agreement is only fair.

Disciplines
Publication Date
April, 1978
Publisher Statement
Reprinted (adapted) with permission from Journal of the American Chemical Society 100 (1978): 2670, doi:10.1021/ja00477a017. Copyright 1978 American Chemical Society.
Citation Information
Mark S. Gordon, Mark D. Bjorke, Fred J. Marsh and Michael S. Korth. "Second-Row Molecular Orbital Calculations. 5. A Minimal Basis INDO for Sodium-Chlorine" Journal of the American Chemical Society Vol. 100 Iss. 9 (1978)
Available at: http://works.bepress.com/mark_gordon/21/