Liouville-Dirac-Fock and complex-rotated Hartree-Fock theories in atomic structure calculations

Thesis/Dissertation · Wed Jan 01 04:00:00 EST 1986

OSTI ID:5524323

Frye, D D

The relativistic eigenvalue equation involving the Liouville operator (H, ) applied to the general relativistic transition operator represented symbolically by t, (H,t) = lambdat, is solved for many-electron atomic systems. The governing equations for Liouville-Dirac-Fock theory are derived in the restricted case where the states used inside the commutator are limited to those contained in the model space defined by the multiconfiguration initial and final wavefunctions. The restricted case is applied to calculations of the transition energies of the ground-state doublet separations in the boron and fluorine isoelectronic sequences. The unrestricted theory is applied to calculations of transition energies and oscillator strengths for argon-like and aluminum-like ions. The complex energy eigenvalue equation found by letting r ..-->.. re/sup itheta/ in the atomic Hamiltonian is solved by using Hartree-Fock theory. The governing complex Hartree-Fock equation is derived for use in calculating energies and lifetimes of atomic resonance systems. This theory is then applied to the calculation of the lowest shape resonance in electron-beryllium scattering.

• Research Organization: Johns Hopkins Univ., Baltimore, MD (USA)
• OSTI ID: 5524323
• Country of Publication: United States
• Language: English

Related Subjects

640305* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
ALKALINE EARTH METALS
ATOMS
BERYLLIUM
CALCULATION METHODS
CHARGED PARTICLES
COLLISIONS
ELECTRON COLLISIONS
ELECTRONIC STRUCTURE
ELEMENTS
HARTREE-FOCK METHOD
IONS
ISOELECTRONIC ATOMS
MATHEMATICAL OPERATORS
METALS
OSCILLATOR STRENGTHS
QUANTUM OPERATORS
RESONANCE