Show simple item record

dc.contributor.authorSillaste, Spencer 18:01:28 (GMT) 18:01:28 (GMT)
dc.description.abstractAn alternative approach to orbital-free density functional theory based on polymer self-consistent field theory for modelling diatomic molecules is proposed. The ability of the theory to accurately model the bonding characteristics of diatomic molecules will elevate the theory beyond simple atomic system calculations. Homonuclear diatomic molecules H₂, N₂, O₂ and F₂ modelled using this theory exhibit molecular bonding in agreement with known results. Heteronuclear diatomic molecules CO and HF also exhibit molecular bonding. The calculated electron density contours are found to be in agreement with known density functional theory results. Bond lengths for the majority of diatomic molecules studied are found to deviate less than 8% when compared to accepted experimental results and less than 9% when compared to Kohn-Sham density functional theory results, with the exception of O₂ and F₂, which deviated significantly from both results. The bond dissociation energy for H₂ is found to be within 16% of the accepted experimental value, but the fundamental vibrational frequency does not agree well with experimental results. The main approximations in the theory are a Fermi-Amaldi factor in the electron-electron interaction that corrects for electron self-interactions and Pauli potential based on excluded volume arguments to account for the Pauli exclusion principle. The governing modified diffusion equation is solved in terms of a basis set that encodes the cylindrical symmetry of diatomic molecules.en
dc.publisherUniversity of Waterlooen
dc.titleMolecular Bonding in an Alternative Approach to Orbital-Free Density Functional Theoryen
dc.typeMaster Thesisen
dc.pendingfalse and Astronomyen of Waterlooen
uws-etd.degreeMaster of Scienceen
uws.contributor.advisorThompson, Russell
uws.contributor.affiliation1Faculty of Scienceen

Files in this item


This item appears in the following Collection(s)

Show simple item record


University of Waterloo Library
200 University Avenue West
Waterloo, Ontario, Canada N2L 3G1
519 888 4883

All items in UWSpace are protected by copyright, with all rights reserved.

DSpace software

Service outages