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5.61

Physical Chemistry

Undergraduate · Historical course

Fall 2017

Topics

  • Historical Background, Photoelectric Effect
  • Wave Nature of the Electron and the Internal Structure of an Atom
  • Two-Slit Experiment, Quantum Weirdness
  • Classical Wave Equation and Separation of Variables
  • Quantum Mechanics: Free Particle and Particle in 1D box
  • 3-D Box and QM Separation of Variables
  • Classical Mechanical Harmonic Oscillator
  • Quantum Mechanical Harmonic Oscillator
  • The Harmonic Oscillator: Creation and Annihilation Operators
  • The Time-Dependent Schrödinger Equation
  • Wavepacket Dynamics for Harmonic Oscillator and PIB
  • Catch Up and Review, Postulates
  • From H ij Integrals to H Matrices I
  • From H ij Integrals to H Matrices II
  • Non-Degenerate Perturbation Theory I
  • Non-Degenerate Perturbation Theory II: HO using a , a †
  • Rigid Rotor I. Orbital Angular Momentum
  • Rigid Rotor II. Derivation by Commutation Rules
  • Spectroscopy: Probing Molecules with Light
  • Hydrogen Atom I
  • Hydrogen Atom II. Rydberg States
  • Helium Atom
  • Many-Electron Atoms
  • Molecular Orbital Theory I. Variational Principle and Matrix Mechanics
  • Molecular Orbital Theory II. H 2 + , A 2 , AB Diatomics
  • Qualitative MO Theory: Hückel
  • Non-Degenerate Perturbation Theory III
  • Modern Electronic Structure Theory: Basis Sets
  • Modern Electronic Structure Theory: Electronic Correlation
  • Time-Dependent Perturbation Theory I. H is Time-Independent, Zewail Wavepacket
  • Time-Dependent Perturbation Theory II. H is Time-Dependent: Two-Level Problem
  • Intermolecular Interactions by Non-Degenerate Perturbation Theory
  • Electronic Spectroscopy: Franck-Condon
  • Electronic Spectroscopy and Photochemistry
  • δ-Functions, Eigenfunctions of X , Discrete Variable Representation
  • Time Dependence of Two-Level Systems: Density Matrix, Rotating Wave Approximation

Readings

  • [McQuarrie] = McQuarrie, Donald A. Quantum Chemistry, 2nd Edition . University Science Books, 2007. ISBN: 9781891389504.
    Listed reading
  • [Field] = Field, Robert W. Spectra and Dynamics of Small Molecules. Springer, 2015. ISBN: 9783319159577.
    Listed reading
  • [CTDL] = Cohen-Tannoudji, Claude, Bernard Diu, and Franck Laloë. Quantum Mechanics . Wiley, 1991. ISBN: 9780471164333
    Listed reading
  • LEC #: 1 · TOPICS: Historical Background, Photoelectric Effect · READING: [McQuarrie] Chapter 1
    Reading assignment
  • LEC #: 2 · TOPICS: Wave Nature of the Electron and the Internal Structure of an Atom · READING: [McQuarrie] Chapter A
    Reading assignment
  • LEC #: 3 · TOPICS: Two-Slit Experiment, Quantum Weirdness · READING: [McQuarrie] Chapters 1, B
    Reading assignment
  • LEC #: 4 · TOPICS: Classical Wave Equation and Separation of Variables · READING: [McQuarrie] Chapter 2
    Reading assignment
  • LEC #: 5 · TOPICS: Quantum Mechanics: Free Particle and Particle in 1D box · READING: [McQuarrie] Chapter 3.1–3.8
    Reading assignment
  • LEC #: 6 · TOPICS: 3-D Box and QM Separation of Variables · READING: [McQuarrie] Chapter 3.9
    Reading assignment
  • LEC #: 7 · TOPICS: Classical Mechanical Harmonic Oscillator · READING: [McQuarrie] Chapter 5.1–5.4
    Reading assignment
  • LEC #: 8 · TOPICS: Quantum Mechanical Harmonic Oscillator · READING: [McQuarrie] Chapter 5.5–5.12
    Reading assignment
  • [McQuarrie] Chapter 5
    Listed reading
  • [CTDL] Chapter V.B
    Listed reading
  • LEC #: 10 · TOPICS: The Time-Dependent Schrödinger Equation · READING: [McQuarrie] Chapter 4.9
    Reading assignment
  • LEC #: 11 · TOPICS: Wavepacket Dynamics for Harmonic Oscillator and PIB · READING: [CTDL] Chapter V.F
    Reading assignment
  • LEC #: 12 · TOPICS: Catch Up and Review. Postulates · READING: [McQuarrie] Chapter 4
    Reading assignment
  • LEC #: 13 · TOPICS: From H ij Integrals to H Matrices I · READING: [Field] Chapter 6.1–6.4
    Reading assignment
  • LEC #: 14 · TOPICS: From H ij Integrals to H Matrices II · READING: [McQuarrie] Chapters 4, F, G, H
    Reading assignment
  • LEC #: 15 · TOPICS: Non-Degenerate Perturbation Theory I · READING: No readings
    Reading assignment
  • LEC #: 16 · TOPICS: Non-Degenerate Perturbation Theory II: HO using a , a † · READING: [McQuarrie] Chapter 6
    Reading assignment
  • LEC #: 17 · TOPICS: Rigid Rotor I. Orbital Angular Momentum · READING: [McQuarrie] Chapters 6, E
    Reading assignment
  • [McQuarrie] Chapter 6, Appendix
    Listed reading
  • [McQuarrie] Chapter 8.6
    Listed reading
  • LEC #: 20 · TOPICS: Hydrogen Atom I · READING: [McQuarrie] Chapter 7.1–7.5
    Reading assignment
  • LEC #: 21 · TOPICS: Hydrogen Atom II. Rydberg States · READING: Notes
    Reading assignment
  • LEC #: 22 · TOPICS: Helium Atom · READING: [McQuarrie] Chapters 7.9, 9.1–9.5, Appendix Chapter 9
    Reading assignment
  • LEC #: 23 · TOPICS: Many-Electron Atoms · READING: [McQuarrie] Chapter 9.5–9.12
    Reading assignment
  • [McQuarrie] Chapters 8.1–8.3, 10.1–10.4
    Listed reading
  • LEC #: 25 · TOPICS: Molecular Orbital Theory II. H 2 + , A 2 , AB Diatomics · READING: [McQuarrie] Chapter 11.1–11.5
    Reading assignment
  • LEC #: 26 · TOPICS: Qualitative MO Theory: Hückel · READING: [McQuarrie] Chapter 11.6–11.8
    Reading assignment
  • LEC #: 27 · TOPICS: Non-Degenerate Perturbation Theory III · READING: [Field] Chapter 4.1–4.3
    Reading assignment
  • [McQuarrie] Chapter 12 
    Listed reading
  • LEC #: 30 · TOPICS: Time-Dependent Perturbation Theory I. H is Time-Independent, Zewail Wavepacket · READING: [Field] Chapters 6 and 8
    Reading assignment
  • LEC #: 31 · TOPICS: Time-Dependent Perturbation Theory II. H is Time-Dependent: Two-Level Problem · READING: [CTDL] pp. 403–415, 417–419, 424–429, 443–449
    Reading assignment
  • LEC #: 32 · TOPICS: Intermolecular Interactions by Non-Degenerate Perturbation Theory · READING: [CTDL] pp. 1130–1140
    Reading assignment
  • LEC #: 33 · TOPICS: Electronic Spectroscopy: Franck-Condon · READING: [Field] Chapters 6.4, 8
    Reading assignment
  • McQuarrie, Donald A. Quantum Chemistry, 2nd Edition . University Science Books, 2007. ISBN: 9781891389504.
    Listed reading
  • Field, Robert W. Spectra and Dynamics of Small Molecules. Springer, 2015. ISBN: 9783319159577.
    Listed reading
  • Cohen-Tannoudji, Claude, Bernard Diu, and Franck Laloë. Quantum Mechanics . Wiley, 1991. ISBN: 9780471164333.
    Listed reading
Fall 2007

This course presents an introduction to quantum mechanics. It begins with an examination of the historical development of quantum theory, properties of particles and waves, wave mechanics and applications to simple systems — the particle in a box, the harmonic oscillator, the rigid rotor and the hydrogen atom. The lectures continue with a discussion of atomic structure and the Periodic Table. The final lectures cover applications to chemical bonding including valence bond and molecular orbital theory, molecular structure, spectroscopy. Acknowledgements ---------------- The material for 5.61 has evolved over a period of many years, and, accordingly, several faculty members have contributed to the development of the course contents. The original version of the lecture notes that are available on OCW was prepared in the early 1990's by Prof. Sylvia T. Ceyer. These were revised and transcribed to electronic form primarily by Prof. Keith A. Nelson. The current version includes additional contributions by Professors Moungi G. Bawendi, Robert W. Field, Robert G. Griffin, Robert J. Silbey and John S. Waugh, all of whom have taught the course in the recent past.

Readings

  • McQuarrie, Donald A. Quantum Chemistry . 2nd ed. Sausalito, CA: University Science Books, 2007. ISBN: 9781891389504.
    Listed reading
  • The Readings column refers to relevant sections in the course textbook:
    Listed reading
  • SES #: L1 · TOPICS: Historical development · READINGS: Chapter 1
    Reading assignment
  • SES #: L3 · TOPICS: Wave nature, de Broglie wavelength · READINGS: Chapter 2
    Reading assignment
  • SES #: L5 · TOPICS: Stationary waves, Schrödinger equation · READINGS: Chapter 3
    Reading assignment
  • SES #: L7 · TOPICS: Probabilities, expectation values, operators I · READINGS: Chapter 4
    Reading assignment
  • SES #: L11 · TOPICS: Classic harmonic oscillator · READINGS: Chapter 5
    Reading assignment
  • SES #: L14 · TOPICS: Three dimensional systems · READINGS: Chapter 6
    Reading assignment
  • SES #: L18 · TOPICS: Hydrogen atom I · READINGS: Chapter 7.1-7.5
    Reading assignment
  • SES #: L20 · TOPICS: Variation principle · READINGS: Chapter 8.1-8.2
    Reading assignment
  • SES #: L21 · TOPICS: Helium atom · READINGS: Chapter 9.1-9.4
    Reading assignment
  • SES #: L25 · TOPICS: Born-Oppenheimer approximation · READINGS: Chapter 10.1-10.5
    Reading assignment
  • SES #: L27 · TOPICS: LCAO-MO theory · READINGS: Chapter 11
    Reading assignment
  • SES #: L30 · TOPICS: Interaction of light with matter · READINGS: Chapter 8.5-8.6
    Reading assignment
Sources