THE USE OF MATHEMATICAL PROGRAMMING IN THE CALCULATION OF ATOMIC WAVE FUNCTIONS.

Abstract

The observed energy levels for Silicon + 3 have been fit by adding a polarisation term to the potential of the Hartree-Fock equation in a manner first used by Douglas. The resulting wave functions were used to calculate transition integrals for the allowed transitions and compared with the results using no polarisation term; the differences were of the order of a few percent. Results of calculations done on Silicon + 2 to determine the form of the polarisation term for the two-electron case are reported. The isoelectronic sequence from Sodium to Argon + 7 was examined to determine the possibility of predicting polarisation functions without knowledge of observed energy levels; difficulties in making the prediction are discussed. Changes in the numerical procedure for solving the Hartree-Fock equations are presented along with changes in the program for adding the polarisation term. (Author)

Document Details

Document Type
Technical Report
Publication Date
Mar 01, 1965
Accession Number
AD0617705

Entities

People

  • D. F. Mayers
  • F. O'brien

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Computer Programming
  • Electrons
  • Energy Levels
  • Equations
  • Integrals
  • Mathematical Programming
  • Mathematics
  • Polarization
  • Sequences
  • Transitions
  • Wave Functions

Readers

  • Calculus or Mathematical Analysis
  • Computer Science.
  • Molecular Photonics/Laser Physics

Technology Areas

  • Microelectronics