2024
DOI: 10.1021/acs.jchemed.3c01113
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Undergraduate Independent Study Project: Theoretical vs Computational Approaches to Calculate the Electronic Structure of the D5h symmetric Pentafluoroxenate(IV) Anion

Kevin P. Freddo,
I. F. Dempsey Hyatt

Abstract: A key concept for students learning how computational chemistry calculates the electronic structure of molecules involves translating qualitative concepts like the projector operator method and the Schrödinger Equation to the quantitative methods that approximate the many-body problem. The following project is for an independent study student or an undergraduate researcher desiring training in theoretical chemistry. The C 5 symmetry of the pentafluoroxenate(IV) anion showcases that “bonds form when orbitals o… Show more

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