Honors Program
Honors in Chemistry
Date of Award
5-2013
Thesis Professor(s)
Scott Kirkby
Thesis Professor Department
Chemistry
Thesis Reader(s)
Reza Mohseni
Abstract
The objective of my thesis was to add to a catalogue of molecular structures that is being compiled as a part of the Standoff Detection Project. The optimized geometry of P8O20 and P20O20 were calculated using restricted Hartree-Fock Theory, using the standard quantum mechanics and computational chemistry programs ECCÈ and NWChem. Unfortunately, due to the extremely time consuming nature of these calculations there was not enough time to complete the calculations for P24O48 and P24O60.
Document Type
Honors Thesis - Open Access
Creative Commons License
This work is licensed under a Creative Commons Attribution-Noncommercial-No Derivative Works 3.0 License.
Recommended Citation
Rich, Brian, "Ab Initio Quantum Chemistry Calculations of Phosphorous Oxide Caged Cluster Compounds." (2013). Undergraduate Honors Theses. Paper 174. https://dc.etsu.edu/honors/174
Copyright
Copyright by the authors.