5th Annual WSU Celebration of Research and Creative Scholarship
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Poster #8 - HyperChem Computations: Comparing Ab Initio and Density Functional Theory Calculations for the Hydrogen Dimer Melissa Baudhuin Faculty Co-author: Dr. C.B. William Ng Computational chemistry is used to improve the flaws within the Schrödinger equation by describing more complete interactions of electrons within atoms and molecules. The research project compares geometry optimization calculations for the Hydrogen dimer using Ab Initio and Density Functional Theory (DFT) methods in HyperChem, a molecular modeling and simulation program. The calculations consisted of using a variety of basic functions including: STO-3G, 3-21G, 6-31G*, and 6-31G** as well as mixing exchange and correlation functions for all DFT methods. The results showed that for the Ab Initio calculations, the 3-21G basis function appeared to provide the most accurate results when compared to literature data. |
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