Presenter(s)

Christina Farwick

Comments

Presentation: 9:00 a.m.-10:15 a.m., Kennedy Union Ballroom

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Description

Electron-electron repulsion in a quantum system facilitates a specific kind of interaction between electrons known as electron correlation. Moreover, the movement of an electron is influenced by surrounding electrons, the extent of which is described by the correlation energy. Code written in the mid-1980s using the Fortran 77 programming language outlined the Pariser-Parr-Pople (PPP) Method, and provided all data analyzed herein. The initial focus of the current project was aimed at re-writing the PPP program in MATLAB in order to obtain new information. Slater determinants will be used to show all possible results of single-electron excitations, and in the future, those of double excitations. Furthermore, note that each singlet state in a given molecule can be expressed as a linear combination of single-electron excitations, the coefficients of which will be discussed as a function of the range of repulsion. This repulsion distance will also be studied as it affects transition energy, and the repulsion integral decay formula is plotted against interatomic distance. In conclusion, the two-center, two-electron repulsion integral increases as the electrons move closer together, as does the energy associated with the 1Ag+ state, while the 1Ag- singlet state energy increases initially, then decreases.

Publication Date

4-20-2022

Project Designation

Graduate Research

Primary Advisor

Mark B. Masthay

Primary Advisor's Department

Chemistry

Keywords

Stander Symposium project, College of Arts and Sciences

Characterization of an Exact Electron Correlation Symmetry in Alternant Hydrocarbons Using Molecular Orbital Theory

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