Name: Theoretical Comparison of the Excited Electronic States of the Uranyl and Uranate Ions Using Relativistic Computational Methods (en Inglés)
SKU: 59644782
Price: 554.83 MXN
Availability: InStock
Author: Beck, Eric V.
ISBN: 9781286862926

portada Theoretical Comparison of the Excited Electronic States of the Uranyl and Uranate Ions Using Relativistic Computational Methods (en Inglés)

Theoretical Comparison of the Excited Electronic States of the Uranyl and Uranate Ions Using Relativistic Computational Methods (en Inglés)

Formato

Libro Físico

Autor

Eric V. Beck

Editorial

Biblioscholar

Idioma

Inglés

N° páginas

132

Encuadernación

Tapa Blanda

Dimensiones

24.6x18.9x0.7 cm

Peso

0.25 kg.

ISBN13

9781286862926

Categorías

Educación

Theoretical Comparison of the Excited Electronic States of the Uranyl and Uranate Ions Using Relativistic Computational Methods (en Inglés)

Eric V. Beck (Autor) · Biblioscholar · Tapa Blanda

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Reseña del libro "Theoretical Comparison of the Excited Electronic States of the Uranyl and Uranate Ions Using Relativistic Computational Methods (en Inglés)"

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.