A General Quantum Mechanical Method to Predict Positron Spectroscopy
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ISBN-13:
9781249590958
Veröffentl:
2012
Erscheinungsdatum:
09.10.2012
Seiten:
210
Autor:
Paul E. Adamson
Gewicht:
386 g
Format:
246x189x11 mm
Sprache:
Englisch
Beschreibung:
The NEO method was modified and extended to positron systems. NEO-MP2 energies and annihilation rates were calculated for PsH, and the effects of basis set size on correlation energies captured with the NEO-MP2 and NEO-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 the LiX and e+LiX systems. The implications of these results with respect to VFR for these systems is discussed.
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