CHEM-C127 Computational Chemistry Notes
CHEM-C127 Computational Chemistry Notes Chemistry C127
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This 1 page Class Notes was uploaded by Kathryn Brinser on Sunday February 14, 2016. The Class Notes belongs to Chemistry C127 at Indiana University taught by Dr. Norman Dean in Fall 2016. Since its upload, it has received 38 views. For similar materials see Principles of Chemistry and Biochem I Lab in Chemistry at Indiana University.
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Date Created: 02/14/16
C127 Lecture 6 Notes- Computational Chemistry 2-18-16 Midterm exam- covers first 4 experiments (calorimetry, soap, separation, density/data) Learning Objectives o Investigate how computer calculations can enhance understanding of molecular shapes o Use computer calculations to find lowest energy conformations of molecules o Use calculations to determine dipole moments and charge distribution in a molecule o See how modeling software can be used to visualize interaction between biologically relevant macromolecules Spartan 14- gives molecular geometry of molecules o Has many calculation modules to find lowest energy configuration based on bond lengths and strengths Molecular mechanics- treats bonds like “springs”; least accurate/most varying result Semi-empirical- takes into account more aspects/interactions of molecule; hybrid type of calculation that takes more time but gives better accuracy Hartree-Fock- models molecular orbitals; most sophisticated/accurate of these options
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