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
were obtained from self-consistent field (SCF), second-order
perturbation theory (MP2), and density functional theory (DFT)
geometry optimizations using the NWChem 4.01 massively parallel ab
initio software package. COLUMBUS version 5.8.1 was used to perform
in-depth analysis on the HF SCF, MCSCF, and MR-CISD potential
energy surfaces. Excited state calculations for the uranyl ion were
performed using both a large- and small core relativistic effective
core potential (RECP) in order to calibrate the method. This
calibration included comparison to previous theoretical and
experimental work on the uranyl ion. Uranate excited states were
performed using the small-core RECP as well as the methodology
developed using the uranyl ion.
General
Imprint: |
Biblioscholar
|
Country of origin: |
United States |
Release date: |
October 2012 |
First published: |
October 2012 |
Authors: |
Eric V Beck
|
Dimensions: |
246 x 189 x 7mm (L x W x T) |
Format: |
Paperback - Trade
|
Pages: |
132 |
ISBN-13: |
978-1-286-86292-6 |
Categories: |
Books >
Social sciences >
Education >
General
|
LSN: |
1-286-86292-2 |
Barcode: |
9781286862926 |
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