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Molecular Hydrogen: A theoretical investigation into the one electron densities of the first three 1Σ+g states
Bates, Jefferson
Bates, Jefferson
Abstract
One electron densities are a convenient way to study the behavior of a single electron in a multi-electron compound. The critical points within those densities can be investigated in order to deduce information about bonding and the character of a given electronic state. The system under investigation here is molecular hydrogen (H2). The one electron densities and subsequent critical points will be studied for the first three 1Σ+g electronic states. The results of those calculations will be presented and discussed. These results should give insight into how the orbital character of each electronic state might change over a given range of internuclear distances.
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Thesis is part of Honors ETD pilot project, 2008-2013. Migrated from Dspace in 2016.
Date
2008-05-02
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Keywords
Quantum Chemistry, Hydrogen, Theoretical Chemistry, Elliptical Coordinates
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Department
Chemistry