Brink, Hendrik Gideon2025-02-102025-02-102025-052025-01*A2025http://hdl.handle.net/2263/100631Dissertation (MEng (Chemical Engineering))--University of Pretoria, 2025.The hypothesis that molecular bond energies can be apportioned by means of the median location of the electron wavefield distribution between each atomic species in relation to their nuclei is tested. The hypothesis was first tested using hydrogen, and hydrogen was subsequently used as a reference to verify the quantum computing software’s accuracy by comparing hydrogen to its experimental data, after which the data were expanded to include all elements up to krypton. Computational software such as Gaussian was used with the B3YLP 6-311G basis set and Multiwfn was used to visualise the radial probability densities. The results firstly revealed that the mean radial distance of the electron from its nucleus is a critical factor in determining an atom’s energy potential. Secondly, the total number of electrons in an atom contributes to an increase in the atom’s overall electron density, which results in an endothermic reaction. Lastly, it was found that the change in energy linked to the electron wavefield distribution is closely related to these earlier findings. A new asymmetrical method to apportion the half-reaction energies, \textit{electron density apportionment} (EDA) method is proposed. This contrasts with the previously accepted symmetrical approach, referred to as the \textit{equal apportionment} (EA) method, which lacks a comprehensive understanding of the fundamental principles governing electron dynamics. The EA method does not accurately capture the complexities of electron behaviour, resulting in inconsistencies and limitations in the analysis of redox processes. This hypothesis proposes a revised definition of energy distribution that accounts for the role of individual atomic species within a system and the respective movement of the electron wavefield distribution. This approach can be extended to various energy systems, integrating thermodynamics and quantum physics to precisely quantify and analyse symmetrical and asymmetrical energy dynamics in atomic and molecular systems. This study presents an assessment of electron densities, radial distributions, mid-point values, Hartree energies of elements, and intrinsic thermodynamic properties of the elements. The assessment demonstrates that a shift in this density within molecular bonds contributes to the energetics of each species in the system. This finding suggests that shifts in the electron wavefield distribution are responsible for the observed rise in Hartree energies, whereby energy directly correlates with the mean electron density. It is therefore possible that a more comprehensive understanding of energy storage systems, such as batteries, could be achieved by establishing a new method of calculating energy apportionment. These discoveries provide insight into how the energy involved in redox reactions for each species can be attributed to its electron density relative to bond length.en© 2023 University of Pretoria. All rights reserved. The copyright in this work vests in the University of Pretoria. No part of this work may be reproduced or transmitted in any form or by any means, without the prior written permission of the University of Pretoria.UCTDSustainable Development Goals (SDGs)ElectrochemistryRedoxEndothermicExothermicBattery storageWavefield distributionDissertationu18062050https://doi.org/10.25403/UPresearchdata.28377947