Date of Award
1-1-2010
Language
English
Document Type
Dissertation
Degree Name
Doctor of Philosophy (PhD)
College/School/Department
Department of Physics
Content Description
1 online resource (viii, 157 pages) : illustrations (some color)
Dissertation/Thesis Chair
Tara P Das
Committee Members
Hassaram Bakhru, Meng Bing Huang, Lee Chow, John Kimball
Keywords
BF3NH3, Boron Trifluoride, Hartree-Fock, MBPT, Transition Metal Ions, Wave functions, Electronic structure, Microclusters, Many-body problem
Subject Categories
Other Physics
Abstract
The variational Hartree-Fock-Roothaan (HF) method with correlation corrections introduced through Many Body Perturbation Theory (MBPT) and the variational Density Functional Theory (DFT) have been investigated for atomic systems to provide insights into the strengths and weaknesses of each variational approach to solving the multicenter many-electron Hamiltonian. The HF+MBPT method, having been found to be more reliable and physically relevant from the atomic investigations, is used to investigate the electronic structures and associated properties of the BF3*NH3 molecular complex, and through cluster methods, the most likely locations of the transitional metal impurities V2+, Cr+, Mn2+ and Mn0 in Silicon.
Recommended Citation
Pink, Roger H., "The energetic and wave function properties of atomic, molecular, and solid state systems : H⁻ Ion and the Li, Ne, and P Atoms, BF3·NH3 molecular complex and methyl derivatives, V2+, Cr+, Mn2+, Mn0 transition metal impurities in silicon" (2010). Legacy Theses & Dissertations (2009 - 2024). 236.
https://scholarsarchive.library.albany.edu/legacy-etd/236