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Michigan Technological University

1. Abdalmoneam, Marwa Hefny. RELATIVISTIC CONFIGURATION INTERACTION CALCULATIONS OF THE ATOMIC PROPERTIES OF SELECTED TRANSITION METAL POSITIVE IONS; NI II, V II AND W II.

Degree: PhD, Department of Physics, 2015, Michigan Technological University

URL: http://digitalcommons.mtu.edu/etdr/1

Relativistic Configuration Interaction (RCI) method has been used to investigate atomic properties of the singly ionized transition metals including Nickel (Ni II), Vanadium (V II), and Tungsten (W II). The methodology of RCI computations was also improved. Specifically, the method to shift the energy diagonal matrix of the reference configurations was modified which facilitated including the effects of many electronic configurations that used to be difficult to be included in the energy matrix and speeded-up the final calculations of the bound and continuum energy spectrum. RCI results were obtained for three different cases:
<ol>
Atomic moments and polarizabilities of Ni II;
Hyperfine structure constants of V II;
Lifetime, Lande g-values, and Oscillator strength of W II.
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Four atomic quantities of Ni II were calculated; scalar dipole polarizability, off-diagonal electric dipole polarizability, non-adiabatic scalar dipole polarizability, and quadrupole polarizability of Ni II. These quantities appear as effective parameters in an effective potential model. These quantities are computed for the first time.
The two hyperfine structure (HFS) constants ; magnetic dipole interaction constant, A, and the electric quadrupole interaction constant, B, have been calculated for the V II 3d^{4}, 3d^{3} 4s, and 3d^{2} 4s^{2} J=1 to 5 even parity states . Analysis of the results shows the sum of HFS A of nearby energy levels to be conserved. The Lande g-value and the vector composition percentages for all the wavefunctions of those configurations have also been calculated. RCI results are in good agreement with most of the available experimental data.
Lifetimes of 175 decay branches in W II have been calculated. Also, Lande g-values have been calculated for all measured W II odd parity levels J=1/2-11/2. The RCI oscillator strengths and branching fraction values of the lowest 10 energy levels for each odd parity J are presented. The calculated results are only in semi-quantitative agreement with experiment for the oscillator strength and branching fractions. However the calculated lifetimes and Lande g-values are in very good agreement with the available measured quantities. We found the sums of lifetimes and the sums of Lande g-values of the nearby levels were almost independent of the calculation stage.
The calculated atomic properties for Ni II, V II, and W II fill in many gaps in the available atomic data for these three ions. Also, they are expected to facilitate the fundamental understanding of electric and magnetic behaviors of most of the transition metal ions and atoms with similar electronic configurations.
*Advisors/Committee Members: Donald R Beck.*

Subjects/Keywords: RCI; atomic properties; positive ions; Atomic, Molecular and Optical Physics

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APA (6^{th} Edition):

Abdalmoneam, M. H. (2015). RELATIVISTIC CONFIGURATION INTERACTION CALCULATIONS OF THE ATOMIC PROPERTIES OF SELECTED TRANSITION METAL POSITIVE IONS; NI II, V II AND W II. (Doctoral Dissertation). Michigan Technological University. Retrieved from http://digitalcommons.mtu.edu/etdr/1

Chicago Manual of Style (16^{th} Edition):

Abdalmoneam, Marwa Hefny. “RELATIVISTIC CONFIGURATION INTERACTION CALCULATIONS OF THE ATOMIC PROPERTIES OF SELECTED TRANSITION METAL POSITIVE IONS; NI II, V II AND W II.” 2015. Doctoral Dissertation, Michigan Technological University. Accessed February 19, 2019. http://digitalcommons.mtu.edu/etdr/1.

MLA Handbook (7^{th} Edition):

Abdalmoneam, Marwa Hefny. “RELATIVISTIC CONFIGURATION INTERACTION CALCULATIONS OF THE ATOMIC PROPERTIES OF SELECTED TRANSITION METAL POSITIVE IONS; NI II, V II AND W II.” 2015. Web. 19 Feb 2019.

Vancouver:

Abdalmoneam MH. RELATIVISTIC CONFIGURATION INTERACTION CALCULATIONS OF THE ATOMIC PROPERTIES OF SELECTED TRANSITION METAL POSITIVE IONS; NI II, V II AND W II. [Internet] [Doctoral dissertation]. Michigan Technological University; 2015. [cited 2019 Feb 19]. Available from: http://digitalcommons.mtu.edu/etdr/1.

Council of Science Editors:

Abdalmoneam MH. RELATIVISTIC CONFIGURATION INTERACTION CALCULATIONS OF THE ATOMIC PROPERTIES OF SELECTED TRANSITION METAL POSITIVE IONS; NI II, V II AND W II. [Doctoral Dissertation]. Michigan Technological University; 2015. Available from: http://digitalcommons.mtu.edu/etdr/1