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LIBROS DEL AUTOR: eric v beck

2 resultados para LIBROS DEL AUTOR: eric v beck

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Theoretical Comparison of the Excited Electronic States of the Uranyl and Uranate Ions Using Relativistic Computational Methods

Eric V. Beck

This thesis examines the ground and excited electronic states of the uranyl (UO22+) and uranate (UO42-) ions using Hartree-Fock self-consistent field (HF SCF), multi-configuration self-consistent field (MCSCF), and multi-reference single and double excitation configuration interaction (MR-CISD) methods. The MR-CISD calculation included spin-orbit operators. Molecular geometries...

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20,12 €
A Multireference Density Functional Approach to the Calculation of the Excited States of Uranium Ions

Eric V. Beck

An accurate and efficient hybrid Density Functional Theory (DFT) and Multireference Configuration Interaction (MRCI) model for computing electronic excitation energies in atoms and molecules was developed. The utility of a hybrid method becomes apparent when ground and excited states of large molecules, clusters of molecules, or even moderately sized molecules containing heavy ...

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20,98 €