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3910819
SCGVB descriptions of chemical bonding in small and not-so-small molecules
Date
August 13, 2023
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Spin-coupled generalized valence bond (SCGVB) theory has provided insights into chemical bonding for molecular species both exotic and commonplace. Examining the behavior of molecules with unusual structures and/or trends is particularly valuable to validate theories of chemical bonding, as such theories are usually not developed with such “odd-ball” cases in mind. In this talk we will cover how SCGVB theory can help us to understand the properties of a variety of molecules, from small sulfur-oxygen species to larger high explosive molecules. We will use the recoupled pair bonding framework to understand some anomalous behavior in chlorinated sulfur-oxygen compounds, and we will comment on future potential applications of SCGVB theory to other energetic molecules.
When high explosives (HEs) detonate, they violently transition from the condensed phase at ambient conditions to a high-temperature, high-pressure gas of small molecules…