Lab9_LabReport.docx - Lab 9 Computer Modeling and Molecular Structure Class Chem 151 Lab Names Spencer Miller Claire Reeves and Justin Butsavage Date

Lab9_LabReport.docx - Lab 9 Computer Modeling and Molecular...

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Lab 9: Computer Modeling and Molecular StructureClass: Chem 151 LabNames: Spencer Miller, Claire Reeves, and Justin ButsavageDate: 11/05/2018IntroductionThere are many different ways to determine the structures of covalently-bonded molecules including spectroscopic measurement such as infrared spectroscopy, which analyzes bond vibrations, or NMR spectroscopy, which looks at the spins of nuclei, or even from other methodsincluding electron diffraction, X-ray diffraction, or neuron scattering [1]. Molecular structures can also be determined by solving the Schrodinger equation numerically on a computer. This leads to information about energy, bond length, and the unique distribution of electrons. However, for smaller molecules, these calculations are done using Hartree-Fock Theory or Density Functional Theory [1]. No empirical parameters are used, rather, the only inputs are the charges and initial positions of the nuclei, and the overall charge of the electronic spin state of the molecule. These calculations involve much work when computing, and for large molecules,
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