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- W2883607777 abstract "The many-electron Schrodinger equation for atoms and molecules still remainsanalytically insoluble after over 90 years of investigation. This has not deterredscientists from developing a large variety of elegant techniques and approximations toworkaround this issue and make many-particle quantum calculations computationallytractable. This thesis presents an all-particle treatment of three-particle systemswhich represent the simplest, most complex, many-particle systems including electroncorrelation and nuclear motion effects; meaning they provide a close-up view offundamental particle interaction. Fully-Correlated (FC) energies and wavefunctionsare calculated to high accuracy (mJ mol−1 or better for energies); and the centraltheme of this work is to use the wavefunctions to study fundamental quantumchemical physics.Nuclear motion has not received the same attention as electronic structure theoryand this complicated coupling of electron and nuclear motions is studied in thiswork with the use of intracule and centre of mass particle densities where it is foundnuclear motion exhibits strong correlation.A highly accurate Hartree-Fock implementation is presented which uses a Laguerrepolynomial basis set. This method is used to accurately calculate electron correlationenergies using the Lowdin definition and Coulomb holes by comparing with our FCdata. Additionally the critical nuclear charge to bind two electrons within the HFmethodology is calculated.A modification to Pekeris’ series solution method is implemented to accuratelymodel excited states of three-particle systems, and adapted to include the effectsof nuclear motion along with three Non-Linear variational Parameters (NLPs) toaid convergence. This implementation is shown to produce high accuracy results forsinglet and triplet atomic excited S states and the critical nuclear charge to bindtwo electrons in both spin states is investigated.Geometrical properties of three-particle systems are studied using a varietyof particle densities and by determining the bound state stability at the lowestcontinuum threshold as a function of mass. This enables us to better ascertain whatis meant when we define a system as an atom or a molecule." @default.
- W2883607777 created "2018-08-03" @default.
- W2883607777 creator A5033435550 @default.
- W2883607777 date "2018-06-26" @default.
- W2883607777 modified "2023-09-23" @default.
- W2883607777 title "The quantum chemical physics of few-particle atoms and molecules" @default.
- W2883607777 hasPublicationYear "2018" @default.
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