IMPROVED CALCULATIONS OF ATOMIC WAVE FUNCTIONS AND ENERGIES.
Technical rept. 1 Sep 65-30 Sep 66,
LOCKHEED MISSILES AND SPACE CO INC PALO ALTO CA PALO ALTO RESEARCH LAB
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Part I Radial equations in various unrestricted Hartree-Fock approximations have been derived, among them the spin-polarized Hartree-Fock equations. These have been used to generate the expansion spectrum for a many-body calculation of the correlation energy of lithium. At the writing of this report, the correlation energy was being computed in second order. Part II Energy expressions required for Hartree-Fock calculations have been obtained for a large number of cases in directly useful form. Formulas describing the energy expressions for a very large number of cases have been derived. Hartree-Fock wave-functions have been calculated for a number of excited states of the helium sequence, the wave functions being constrained to be orthogonal to all lower state functions. The effect of choosing the inner is-orbital so that the orthogonality constraint is satisfied automatically has been examined, and it is shown that such a choice has a very small effect on the total energy. An extension to heavier systems is proposed. Hartree-Fock wave-functions for about 120 excited states of the helium and lithium isoelectronic sequences through Z 6 have been calculated using a simplified procedure. Oscillator strengths for all permitted dipole transitions between these states have been computed using the length, velocity, and acceleration forms of the transition matrix element. The results are in good agreement with earlier calculations. Author
- Numerical Mathematics
- Nuclear Physics and Elementary Particle Physics