Accurate Energetics Across the Periodic Table Via Quantum Chemistry

Thumbnail image of item number 1 in: 'Accurate Energetics Across the Periodic Table Via Quantum Chemistry'.
Thumbnail image of item number 2 in: 'Accurate Energetics Across the Periodic Table Via Quantum Chemistry'.
Thumbnail image of item number 3 in: 'Accurate Energetics Across the Periodic Table Via Quantum Chemistry'.
Thumbnail image of item number 4 in: 'Accurate Energetics Across the Periodic Table Via Quantum Chemistry'.
Showing 1-4 of 441 pages in this dissertation.

Description

Greater understanding and accurate predictions of structural, thermochemical, and spectroscopic properties of chemical compounds is critical for the advancements of not only basic science, but also in applications needed for the growth and health of the U.S. economy. This dissertation includes new ab initio composite approaches to predict accurate energetics of lanthanide-containing compounds including relativistic effects, and optimization of parameters for semi-empirical methods for transition metals. Studies of properties and energetics of chemical compounds through various computational methods are also the focus of this research, including the C-O bond cleavage of dimethyl ether by transition metal ions, the study of … continued below

Physical Description

xv, 425 pages : illustrations (chiefly color)

Creation Information

Peterson, Charles Campbell December 2015.

Context

This dissertation is part of the collection entitled: UNT Theses and Dissertations and was provided by the UNT Libraries to the UNT Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 382 times. More information about this dissertation can be viewed below.

Who

People and organizations associated with either the creation of this dissertation or its content.

Author

Chair

Committee Members

Publisher

Rights Holder

For guidance see Citations, Rights, Re-Use.

  • Peterson, Charles Campbell

Provided By

UNT Libraries

The UNT Libraries serve the university and community by providing access to physical and online collections, fostering information literacy, supporting academic research, and much, much more.

About | Browse this Partner

Contact Us

Corrections Questions

What

Descriptive information to help identify this dissertation. Follow the links below to find similar items on the Digital Library.

Degree Information

Description

Greater understanding and accurate predictions of structural, thermochemical, and spectroscopic properties of chemical compounds is critical for the advancements of not only basic science, but also in applications needed for the growth and health of the U.S. economy. This dissertation includes new ab initio composite approaches to predict accurate energetics of lanthanide-containing compounds including relativistic effects, and optimization of parameters for semi-empirical methods for transition metals. Studies of properties and energetics of chemical compounds through various computational methods are also the focus of this research, including the C-O bond cleavage of dimethyl ether by transition metal ions, the study of thermochemical and structural properties of small silicon containing compounds with the Multi-Reference correlation consistent Composite Approach, the development of a composite method for heavy element systems, spectroscopic of compounds containing noble gases and metals (ArxZn and ArxAg+ where x = 1, 2), and the effects due to Basis Set Superposition Error (BSSE) on these van der Waals complexes.

Physical Description

xv, 425 pages : illustrations (chiefly color)

Language

Item Type

Identifier

Unique identifying numbers for this dissertation in the Digital Library or other systems.

Collections

This dissertation is part of the following collection of related materials.

UNT Theses and Dissertations

Theses and dissertations represent a wealth of scholarly and artistic content created by masters and doctoral students in the degree-seeking process. Some ETDs in this collection are restricted to use by the UNT community.

About | Browse this Collection

What responsibilities do I have when using this dissertation?

Digital Files

When

Dates and time periods associated with this dissertation.

Creation Date

  • December 2015

Added to The UNT Digital Library

  • March 20, 2016, 10:34 a.m.

Description Last Updated

  • April 20, 2020, 1:02 p.m.

Usage Statistics

When was this dissertation last used?

Yesterday: 0
Past 30 days: 2
Total Uses: 382
More Statistics

Interact With This Dissertation

Here are some suggestions for what to do next.

Start Reading

Thumbnail image of item number 1 in: 'Accurate Energetics Across the Periodic Table Via Quantum Chemistry'.
Thumbnail image of item number 2 in: 'Accurate Energetics Across the Periodic Table Via Quantum Chemistry'.
Thumbnail image of item number 3 in: 'Accurate Energetics Across the Periodic Table Via Quantum Chemistry'.
Thumbnail image of item number 4 in: 'Accurate Energetics Across the Periodic Table Via Quantum Chemistry'.

Citations, Rights, Re-Use

International Image Interoperability Framework

IIF Logo

We support the IIIF Presentation API

Links for Robots

Helpful links in machine-readable formats.

Archival Resource Key (ARK)

International Image Interoperability Framework (IIIF)

Metadata Formats

Images

URLs

Stats

Peterson, Charles Campbell. Accurate Energetics Across the Periodic Table Via Quantum Chemistry, dissertation, December 2015; Denton, Texas. (https://digital.library.unt.edu/ark:/67531/metadc822822/: accessed May 27, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; .

Back to Top of Screen