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Computational Chemistry In The High School Classroom
The field of computational chemistry has become an extremely valuable research tool in chemistry, physics, and biology. This note developed a teaching module surrounding the web-based software WebMO to address topics chemistry students typically struggle with.
Author(s): Kara Jade Devaney, Christopher R. Hango, Jiawei Lu, Daniel Sigalovsky
109 Pages 
This note describes the following topics: Theoretical background of computational chemistry, How to do a computational research project (lab), Potential Energy Surface, Molecular Schrodinger equation, Dirac’s sea of electrons, Born-Oppenheimer Approximation, Variational Principle, Hartree-Fock Self-Consistent Field (SCF) Method.
Author(s): The School of Chemistry, Faculty of Exact Sciences, Tel Aviv University, Israel
NA Pages
Computational Chemistry Comparison and Benchmark Database
This note covers the following topics: Experimental data, Calculated data, Data comparisons, Cost comparisons, Input and output files, Geometries, Vibrations, Reaction data, Entropy data, Bibliographic data, Ion data, Bad calculations, Index of properties and H-bond dimers.
Author(s): U.S. Secretary of Commerce on behalf of the United States of America
NA Pages
Molecular Vibrations (PDF 22p)
This note covers the following topics: Small Vibrations in Classical Mechanics, Newton’s Equations of Motion, Normal Modes of Vibration, Normal Coordinates, Polyatomic Molecules and Scaling ZPVE’s.
Author(s): C. David Sherrill
22 Pages
Introduction to Molecular Mechanics (PDF 43p)
This note covers the following topics: Stretching Interactions, The Force-Field, Stretch Energy, Bend Energy, Torsional Energy, van der Waals Energy, Electrostatic Energy, Fitting Atomic Charges, The Fluctuating Charge Model, Other Polarizable Models, Parameterizing the Force Fields and Heats of Formation.
Author(s): C. David Sherrill
43 Pages
Introduction to Hartree FockMolecular Orbital Theory (PDF presentation 25p)
This note covers the following topics: The Molecular Hamiltonian, Simplified Notation, Born-Oppenheimer Mathematics, The Variational Theorem.
Author(s): C. David Sherrill
25 Pages
Introduction to Electron Correlation (PDF 37p)
Currently this section contains no detailed description for the page, will update this page soon.
Author(s): NA
NA PagesAdvertisement
