
Accession Number : AD0617705
Title : THE USE OF MATHEMATICAL PROGRAMMING IN THE CALCULATION OF ATOMIC WAVE FUNCTIONS.
Descriptive Note : Final technical rept.,
Corporate Author : CEIR 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 HartreeFock 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 twoelectron 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 HartreeFock 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