Global ETD Search
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Showing 1 to 3 of 3 for “"Valence (Theoretical chemistry)"”.
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Search for valence transitions in MgEu alloys
… a/o Eu, in order to study the possibility of a valence transition occurring in this system. Part of the experimental study was performed in collaboration with Dr. Gopal Shenoy of Argonne National Laboratory.</p> <p>In view of the importance of crystallographic and metallurgical structures in …
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Variational Monte Carlo study of core-valence separation schemes for first-row atoms and positive ions /
… functions into products ^core^vai of core and valence parts in orbital space results in the loss of core-valence antisymmetry, uncorrelation of motion of core and valence electrons, and core-valence overlap. These effects are studied with the variational Monte Carlo method using appropriately …
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Optimization of the valence energy variance of the CuH molecule
… shell. The minimization of the variation of the valence shell local energy is used to optimize a simple two parameter CuH wave function. Molecular properties (spectroscopic constants and the dipole moment) are calculated for the optimized and nearly optimized wave functions using the Variational …