Accession Number : AD0617705

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

Descriptive Note : Final technical rept.,

Corporate Author : C-E-I-R LTD LONDON (ENGLAND)

Personal Author(s) : Mayers,D. F. ; O'Brien,F.

Report Date : MAR 1965

Pagination or Media Count : 84

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)

Descriptors :   (*ATOMIC STRUCTURE, FUNCTIONS(MATHEMATICS)), (*MATHEMATICAL PROGRAMMING, ATOMIC STRUCTURE), (*DIFFERENTIAL EQUATIONS, ATOMIC STRUCTURE), (*COMPUTER PROGRAMMING, DIFFERENTIAL EQUATIONS), ATOMIC ENERGY LEVELS, SILICON, POLARIZATION, POTENTIAL THEORY, INTEGRAL EQUATIONS

Distribution Statement : APPROVED FOR PUBLIC RELEASE