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Full-Text Articles in Physics
First Principles Investigation Of Electronic Structures And Associated Energy And Wave-Function Dependent Properties Of Biological Systems : Deoxyribonucleic Acid (Dna), Oxy-Haemoglobin, Shyam Raj Badu
Legacy Theses & Dissertations (2009 - 2024)
The Hartree-Fock procedure combined with many body perturbation theory has been used to investigate the electronic structures and associated properties of DNA systems and their corresponding muonium (Mu) adducts, as well as oxyhaemoglobin (HbO2).
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, Roger H. Pink
Legacy Theses & Dissertations (2009 - 2024)
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.