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A General Quantum Mechanical Method To Predict Positron Spectroscopy, Paul E. Adamson
A General Quantum Mechanical Method To Predict Positron Spectroscopy, Paul E. Adamson
Theses and Dissertations
The nuclear-electronic orbital (NEO) method was modified and extended to positron systems. NEO - second-order Moeller-Plesset perturbation (MP2) energies and annihilation rates were calculated for the positronium hydride (PsH) system, and the effects of basis set size on correlation energies captured with the NEO-MP2 and NEO-full configuration interaction (FCI) methods are compared and discussed. Equilibrium geometries and vibrational energy levels were computed for the LiX and e+LiX (X = H, F, Cl) systems at the MP2 and NEO-MP2 levels. It was found that anharmonicity plays a significant role, specifically in the differences between the vibrational energy levels of …