High-order perturbation techniques and photoabsorption calculations in open-shell atoms

Thesis/Dissertation · Thu Jan 01 04:00:00 EST 1981

OSTI ID:5986523

Brown, E R

This dissertation describes methods for treating electron-electron correlations in open-shell atoms and applies them to several calculations. We have found that electron-electron correlations are particularly large when they arise from the configuration interaction between singly excited states with the same total angular momentum but different ionic states. We show that these correlations can be calculated to all orders in perturbation theory by solving a set of coupled integral equations. These coupled integral equations mix core states appropriate to a given core angular momentum coupling to evaluate the unknown correlated dipole matrix elements corresponding to each core. The coupled equations technique was used to calculate the 4p resonance in the 3p ..-->.. kd cross section of atomic argon, an atom for which there is excellent agreement between theory and experiment. The coupled equation was also used to calculate correlated 3p and 3s sub-shell photoionization cross sections, including resonances, in atomic chlorine. We found significant electron-electron correlation effects in chlorine. Relaxation effects in chlorine were also investigated. In addition, we used the technique to calculate correlated 3p and 3d sub-shell photoionization cross sections in atomic manganese. Our calculations include the 3p ..-->.. 3d super Coster-Kronig resonance in the 3d/sup 4/kf(/sup 6/P) and 3d/sup 4/kp(/sup 6/P) cross sections, and the resonance structure preceding the 3p/sup 5/3d/sup 5/(/sup 5/P,/sup 7/P) edges.

• Research Organization: Virginia Univ., Charlottesville (USA)
• OSTI ID: 5986523
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ARGON
ATOM COLLISIONS
ATOMS
CHLORINE
COLLISIONS
CONFIGURATION INTERACTION
CORRELATIONS
DATA
ELEMENTS
ENERGY-LEVEL TRANSITIONS
EXCITATION
FLUIDS
GASES
HALOGENS
INFORMATION
IONIZATION
MANGANESE
METALS
NONMETALS
NUMERICAL DATA
PERTURBATION THEORY
PHOTON COLLISIONS
PHOTON-ATOM COLLISIONS
RARE GASES
RELAXATION
RESONANCE
THEORETICAL DATA
TRANSITION ELEMENTS