Access

You are not currently logged in.

Access your personal account or get JSTOR access through your library or other institution:

login

Log in to your personal account or through your institution.

If You Use a Screen Reader

This content is available through Read Online (Free) program, which relies on page scans. Since scans are not currently available to screen readers, please contact JSTOR User Support for access. We'll provide a PDF copy for your screen reader.

Molecular Orbital Perturbation Theory. I. A Perturbation Method Based on Self-Consistent Orbitals

J. A. Pople
Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences
Vol. 233, No. 1193 (Dec. 20, 1955), pp. 233-241
Published by: Royal Society
Stable URL: http://www.jstor.org/stable/99881
Page Count: 9
  • Read Online (Free)
  • Cite this Item
Since scans are not currently available to screen readers, please contact JSTOR User Support for access. We'll provide a PDF copy for your screen reader.
Molecular Orbital Perturbation Theory. I. A Perturbation Method Based on Self-Consistent Orbitals
Preview not available

Abstract

This paper develops a method of investigating changes in the electronic structure of a molecule caused by a perturbation such as a substituent or the field of another particle. The method is based on a Hamiltonian including electron interaction. The total wave function for the perturbed molecule is written as a linear combination of approximate self-consistent molecular orbital functions for the ground and excited states of the unperturbed system. First- and second-order expressions for changes in energy and charge distribution are given which are generalizations of results previously obtained using an independent-electron model.

Page Thumbnails

  • Thumbnail: Page 
233
    233
  • Thumbnail: Page 
234
    234
  • Thumbnail: Page 
235
    235
  • Thumbnail: Page 
236
    236
  • Thumbnail: Page 
237
    237
  • Thumbnail: Page 
238
    238
  • Thumbnail: Page 
239
    239
  • Thumbnail: Page 
240
    240
  • Thumbnail: Page 
241
    241