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 need an accessible version of this item please contact JSTOR User Support

Electronic Wave Functions. I. A General Method of Calculation for the Stationary States of Any Molecular System

S. F. Boys
Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences
Vol. 200, No. 1063 (Feb. 22, 1950), pp. 542-554
Published by: Royal Society
Stable URL: http://www.jstor.org/stable/98423
Page Count: 13
  • Read Online (Free)
  • Cite this Item
If you need an accessible version of this item please contact JSTOR User Support
Electronic Wave Functions. I. A General Method of Calculation for the Stationary States of Any Molecular System
Preview not available

Abstract

This communication deals with the general theory of obtaining numerical electronic wave functions for the stationary states of atoms and molecules. It is shown that by taking Gaussian functions, and functions derived from these by differentiation with respect to the parameters, complete systems of functions can be constructed appropriate to any molecular problem, and that all the necessary integrals can be explicitly evaluated. These can be used in connexion with the molecular orbital method, or localized bond method, or the general method of treating linear combinations of many Slater determinants by the variational procedure. This general method of obtaining a sequence of solutions converging to the accurate solution is examined. It is shown that the only obstacle to the evaluation of wave functions of any required degree of accuracy is the labour of computation. A modification of the general method applicable to atoms is discussed and considered to be extremely practicable.

Page Thumbnails

  • Thumbnail: Page 
542
    542
  • Thumbnail: Page 
543
    543
  • Thumbnail: Page 
544
    544
  • Thumbnail: Page 
545
    545
  • Thumbnail: Page 
546
    546
  • Thumbnail: Page 
547
    547
  • Thumbnail: Page 
548
    548
  • Thumbnail: Page 
549
    549
  • Thumbnail: Page 
550
    550
  • Thumbnail: Page 
551
    551
  • Thumbnail: Page 
552
    552
  • Thumbnail: Page 
553
    553
  • Thumbnail: Page 
554
    554