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# Quantum Chemistry CEM 483

MSU

GPA 3.66

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This 7 page Class Notes was uploaded by Ladarius Rohan on Saturday September 19, 2015. The Class Notes belongs to CEM 483 at Michigan State University taught by James Harrison in Fall. Since its upload, it has received 184 views. For similar materials see /class/207686/cem-483-michigan-state-university in Chemistry at Michigan State University.

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Date Created: 09/19/15

Chemistry 483 Lecture Topics Fall 2008 Text PHYSICAL CHEMISTRY A Molecular Approach McQuarrie and Simon i Mathematics Review Chapters A amp C T rigonometric Functions Elementary functions Series representations Complex numbers Derivatives of a single variable One dimensional Integrals Derivatives of functions with several variables A Historically Signi cant Experiments MampS Chapter 1 Blackbody Radiation Photoelectric effect Compton effect DeBroglie Wavelength Atomic spectra are not continuous line spectra Heisenberg Uncertainty Principle B The Classical Wave Equation MampS Chapter 2 The Wave Equation and its properties Separation of variables General solution Normal modes Linear differential equations with constant coef cients Two dimensional Wave Equation C Particle on a linein a box MampS Chapter 3 Model Classical expectations Time dependent Schrodinger equation Time independent Schrodinger equation Wavefunction Eigenvalue equation Hamiltonian operator Linear operator Solution to time independent Schrodinger equation Boundary conditions Stationary states Energy levels Quantum number Wavefunctions 0rth ogonality Normalization Probability interpretation Correspondence principle Expectation values Uncertainty principle General time dependent solution D Particle in a planeparticle in a two dimensional box not in text Time independent Schrodinger equation Boundary conditions Separability Energy levels Degeneracy Wavefnnctions Orth ogonality Symmetry Probability interpretation General time dependent solntion E Particle in a cube MampS Chapter 3 Time independent Schrodinger equation Boundary conditions Separability Energy levels Degeneracy Wavefnnctions Orth ogonality Symmetry Probability interpretation General time dependent solntion F Harmonic oscillator MampS Chapter 5 Model Classical expectations Time dependent Schrodinger equation Time independent Schrodinger equation Eigenvalue equation Hamiltonian operator Linear operator Solution to time independent Schrodinger equation Boundary conditions Stationary states Energy levels Quantum number Wavefunctions 0rth ogonality Normalization Probability interpretation Correspondence principle Expectation values Uncertainty principle General time dependent solution Diatomic molecules and vibrational spectroscopy G Postulates amp Principles of Quantum Mechanics MampS Chapter 4 Postulate 1 Postulate 2 Postulate 3 Postulate 4 Postulate 5 Commuting operators H Rigid Rotor MampS Chapter 5 Classical motion Spherical coordinates Moment of inertia Angular momentum Schrodinger equation Separation of variables Wavefunctions Spherical harmonics Energy levels Linear molecules Rotational spectroscopy I Hydrogen atom MampS Chapter 6 Model Time independent Schrodinger equation Separation of variables Energy levels Degeneracy Wavefunctions Radial functions Angular functions spdJC g functions Probability density Radial distribution function Contour surfaces iii Mathematics review MampS Chapter E Determinants J Approximation methods Chapter 7 Variation method T rial function Boundary conditions Linear variation function Secular determinant Perturbation theory K Multielectron atoms MampS Chapter 8 Atomic units Hamiltonian Operator Variational calculations on He atom Electron spin H artreeF ock equations Correlation energy Antisymmetry principle Slater determinants Term symbols Coupling of angular momenta Equivalent versus nonequivalent electrons H und s rules L Chemical bond amp diatomic molecules MampS Chapter 9 Born Oppenh eimer approximation Schrodinger hamiltonian Linear combination of atomic orbitals for H 2 Binding energy of H 2 Electronic con guration of rst row diatomics Ph otoelectron spectra H eteronuclear diatomics M Bonding in polyatomic molecules MampS Chapter 10 sp sp2 sp3 Hybrid orbitals Ph otoelectron spectra H u ckel theory N Computational Quantum Chemistry MampS Chapter 11 Basis sets H artreeF ock wavefunctions The Gaussian program

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