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Quantum Chemistry of Atoms and Molecules

NPTEL and Indian Institute of Technology Bombay via YouTube


COURSE OUTLINE : The course introduces students to quantum Chemistry. The syllabus is as follows. Black body radiation. Failure of classical mechanics. Marsden experiment and Rutherford theory. Hydrogen atom spectrum. Bohr Sommerfeld theory. Uncertainty principle. Wave particle duality. Schrodinger equation. Postulates of quantum mechanics. Born approximation. Origin of quantization: Particle in a box, particle in a ring. Hydrogen atom. Atomic orbitals. Many electron atoms. Introduction to spin. Slater determinants. Self consistent fields. Valence bond and molecular orbital theories. Molecular orbitals of homonuclear and heteronuclear iatomic molecules. VSEPR. Molecular orbital and Valence bond approaches to polyatomic molecules. Hybrid orbitals. Huckel theory. Introduction to approximation methods. Scope of further study.


Course Introduction Quantum Chemistry of Atoms and Molecules.
Week 1-Lecture 1 : Basic Introduction.
Week 1-Lecture 2 : Bohr Model and Beyond….
Week 1-Lecture 3 : The wave nature of matter.
Week 1-Lecture 4 : Ground Rules: Postulates of Quantum mechanics : Part I.
Week 1-Lecture 5 : Ground Rules: Postulates of Quantum mechanics : Part II.
Week 2-Lecture 6 : Particle in a box: Part I.
Week 2 : Lecture 7 : Particle in a box: Part II.
Week 2-Lecture 8 : Particle in a box: Part III.
Week 2-Lecture 9 : Particle in a box: Uncertainity Priciple.
Week 2-Lecture 10 : Particle in a box: Uncertainity Priciple- Continued.
Week 2-Lecture 11 : Quantum Mechanical Tunneling.
Week 3-Lecture 12 : Harmonic Oscillator: Part 1.
Week 3-Lecture 13 : Harmonic Oscillator: Part 2.
Week 3-Lecture 14 : Harmonic Oscillator: Part 3.
Week 3-Lecture 15 : Harmonic Oscillators: Wave Functions and Recursion formulae.
Week 3-Lecture 16 : Harmonic Oscillators: Wave Functions and Recursion formulae…..Continued.
Week 3-Lecture 17 : Harmonic Oscillators: Conclusions.
Week 4-Lecture 18 : Rigid Rotor: Part 1.
Week 4-Lecture 19 : Rigid Rotor: Part 2.
Week 4-Lecture 20 : Rigid Rotor: Part 3.
Week 4-Lecture 21 : Polar Plots of Spherical Harmonics.
Week 4-Lecture 22 : Angular Momentum.
Week 4-Lecture 23 : Angular Momentum…Continued.
Week 5-Lecture 24 : Hydrogen Atom: Schrodinger Equation.
Week 5-Lecture 25 : Hydrogen Atom: Schrodinger Equation….Continued.
Week 5-Lecture 26 : Hydrogen atom: Quantum numbers.
Week 5-Lecture 27 : Radial Probability distribution functions.
Week 5-Lecture 28 : Hydrogen atom wavefunctions: s orbitals.
Week 5-Lecture 29 : 2s orbital.
Week 5-Lecture 30 : 2p orbitals.
Week 5-Lecture 31 : 3pz and 3d orbitals.
Week 6-Lecture 32 : Atomic orbitals and orbital approximation.
Week 6-Lecture 33 : Multi electron atoms.
Week 6-Lecture 34 : He atom wavefunction.
Week 6-Lecture 35 : Excited states of many electron atoms.
Week 7-Lecture 36 : Introduction to Perturbation theory.
Week 7-Lecture 37 : Scope of Perturbation theory.
Week 7-Lecture 38 : Application of Perturbation theory: Anharmonic oscillator.
Week 7-Lecture 39 : Higher order perturbations.
Week 7-Lecture 40 : Perturbation theory for non-degenerate states.
Week 7-Lecture 41 : Perturbation Theory for degenerate states.
Week 7-Lecture 42 : Application of Perturbation Theory for degenerate States.
Week 8-Lecture 43 : Variation Method.
Week 8-Lecture 44 : Variational Method- Continued…..
Week 8-Lecture 45 : Variational calculations for Harmonic Oscillator and Particle in a Box.
Week 8-Lecture 46 : Secular equations in Variational calculations.
Week 8-Lecture 47 : Secular equations for particle in a box.
Week 8-Lecture 48 : Variational calculation for particle in a box…..continued.
Week 9-Lecture 49 : Perturbation theory for many electron atoms.
Week 9-Lecture 50 : Variational method for many electron atoms.
Week 9-Lecture 51 : Hartree-Fock Equations and Self Consistent Fields.
Week 9-Lecture 52 : Hartree-Fock Equations for He.
Week 9-Lecture 53 : Hartree-Fock Equations for He: Part2.
Week 9-Lecture 54 : Electronic Wavefunctions of He atom.
Week 10-Lecture 55 : Valance Bond Theory and homonuclear diatomics: Part1.
Week 10-Lecture 56 : Valance Bond Theory and homonuclear diatomics: Part2.
Week 10-Lecture 57 : Molecular shape and hybrid orbitals.
Week 10-Lecture 58 : sp2 hybridization.
Week 10-Lecture 59 : sp3 hybridization.
Week 11-Lecture 60 : Non-equivalent hybrid orbitals.
Week 11-Lecture 61 : Molecular Orbital Theory for H2+.
Week 11-Lecture 62 : Molecular orbital theory for homonuclear diatomic molecules.
Week 11-Lecture 63 : Beyond Homonuclear diatomic molecules.
Week 11-Lecture 64 : MOT for polyatomic molecules.
Week 12-Lecture 65 : Huckel MOT-1.
Week 12-Lecture 66 : Huckel MOT-2.
Week 12-Lecture 67 : The last word.

Taught by

IIT Bombay July 2018



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