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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