Reading Assignments
January 21
The following assignments are
given for you to get re-familiarized with some needed mathematical and physics
concepts and manipulations. It is extremely important that you master
these concepts and mathematical tools in order to understand the concepts and
problem-solving in this course.
Appendix D. Mathematical
Techniques (pp. 884-895)
1. Log and exponentials
2. Series
3 Calculus
4 Spherical Coordinates
6 Determinants
7 Vectors
8 Matrices
9 Complex numbers
January 21 Chapter 9,
Origin of Quantum Mechanics - - Failures of classical mechanics. You don't need
to go into the details of the
equations for black body radiation, but you need to know the implications of this observation; de
Broglie relation; the Heisenberg uncertainty principle (pp. 296- 301).
Einstein's photoelectric effect.
Transparencies: Origin of the Quantum Theory;
Sample Calculations of de Broglie wavelength and the
Uncertainty Principle
January 24 Chapter 9, The Schrodinger Eq., the
wavefunction, normalization of
wavefunctions; quantization
of energy; operators. Commutation of operators and its physical implications,
pp. 301-309.
January 26 Chapter
9, Operators. Commutation of operators and its physical implications (pp.
321-322); Hermitian
operators; orthogonality of wavefunctions; Expectation
value and superposition of states.
pp. 304-311.
Superposition of
states and the Uncertainty Principle
Particle
in a box, pp. 311-316. Particle in a box
January 28 Chapter
9, Particle in a box, pp. 311-316; extension to 2- and 3-dimensional boxes, pp.
317- 320.
Particle in a box; wavefunctions of
particle-in-a- box
January 31 Chapter 9,
Particle in a box, pp. 311-316; extension to 2- and 3-dimensional boxes, pp.
317- 320.
The corresponding principle illustrated
by the particle in a box example;
Particle in a 2D box; FEMO
calc for a Polyene
Note:
an addition to the reading assignments: Postulates of Q. M., pp. 336-337. This
is relevant to the lectures
from Jan 24-28.
February 2 Chapter 9, The Harmonic oscillator. Pp. 322-329.
Harmonic oscillator; The wavefunctions of a HO; The wavefunctions of a HO_2; Sample calculation;
February 4 Chapter 9, The Harmonic oscillator, pp. 322-329; Selection rules
The rigid rotor, pp. 329-330.
February 7 Chapter 9, The rigid rotor, pp. 329-331; angular momentum, pp. 331-336.
Read Key ideas 1-7 for inclusion in the first exam, pp. 342-343.
February 9 Chapter 9, Tunneling, pp. 338-340; Tunneling
Chapter 10, Hydrogen-like atoms, pp. 348-352.
February 11 Chapter 10, Hydrogen-like atoms, energy levels, hydrogen atom spectra, ionization energy, radial part of the wavefunctions, radial distribution, pp. 353- 361.
Radial wavefunction plots; Angular wavefunction;
HydrogenAtom Spectra and selection rules; ionization limit
February 14 Chapter 10, orbital angular momentum, electron spins; the Helium atom;
Variation method; Pauli exclusion principle, pp.361-374.
The Variation Principle and Method
February 16 Chapter 10, the Helium atom; nuclear shielding; Pauli exclusion principle, Hatree-Fock self-consistent field theory; the Aufbau principle and periodic properties; spin-orbital coupling, the atomic term symbol; atomic spectra and selection rules; pp.361-390.
Nuclear shielding or screening constants
February 18 Chapter 10, spin-orbital coupling, the atomic term symbol; atomic spectra and selection rules; pp.381-390.
Spin_orbital coupling; Sodium emission spectrum;
Selection Rules for multi-electron atoms
February 21 Chapter 10, spin-orbital coupling, the atomic term symbol; atomic spectra and selection rules; The Hund's rules, pp.381-390.
Chapter 11, Molecular electronic structure, The Born-Oppenheimer Approximation; the hydrogen molecular ion, LCAO-MO; pp. 396-400.
February 23 Chapter 11, energies in the hydrogen molecular ion; MO description of homonuclear diatomic molecules, s and p bonds, symmetry of MO's, bond order, pp. 401-416.
Summary for the Calc. of the energies of Mo's
February 25 Chapter 11, MO description of homonuclear diatomic molecules, pp. 401- 416.
MO diagram of O2 and N2 ; MO diagram for homonuclear diatomic molecules
February 28 Chapter 11, Heteronuclear
diatomic molecules; variation method; Polyatomic
molecules,
Hartree-Fock Self-consistent field theory, pp. 375-376.
Huckel molecular orbital (HMO) theory, pp.419-425.
March 2 Chapter 11, Valence bond theory, hybridization, pp 416-419.
Hartree-Fock Self-consistent field theory, pp. 375-376.
Ionic bonds; Lennard Jones potential, dipole moments, bonding in solids; pp. 425-433.
March 4 Chapter 11, Dipole moments; ionic bonds; Lennard Jones potential, bonding in solids; pp. 425-433.
March 7 Chapter 13, Basic aspects of spectroscopy, Einstein coefficients and selection rules, pp. 458-464.
Doppler effect; Velocity distribution of Gaseous molecules
March 9 Chapter
13, width of spectral lines, Doppler, lifetime and collision broadening; rotational
spectroscopy, classification of rotors; pp. 469-473; general requirements for rotational
activity. pp. 460-464. Diatomic
molecules, pp. 464-468.
March 11 Chapter 13, Intensity of rotational transitions, population and degeneracy of rotational levels; pp. 468-469; centrifugal distortion, pp. 467-468.
Rotational energy levels; Rotational spectrum
March 14 Chapter 13, The Raman effect, rotational Raman spectroscopy, selection rules;
Stokes and anti-Stokes lines. Pp. 491-492.
The Raman Effect; Rotational Raman
Vibrational spectroscopy, the Morse potential, anharmonicity, pp.475-483.
The potential energy curve (for vibration);
March 16 Chapter 13, Vibrational-rotational spectroscopy; vibration in polyatomic molecules, degree of freedom, the number of vibrational modes; vibrational Raman spectroscopy, pp. 483-497.
Vibrational-rotation spectrum; Combination difference
Vibrational-rotational Raman spectrum
March 18 Chapter 13, vibration in polyatomic molecules, degree of freedom, the number of vibrational modes; mutual exclusion of IR and Ramna in molecules containing a center of symmetry.
Vibration in ethylene; Vibration in H2O and CO2
March 28 Chapter 14, Electronic spectroscopy, selection rules, The Frank-Condon Principle,
Vibrational structures in electronic transitions, pp. 502-510.
March 30 Chapter 14, The Beer-Lambert Law, Fluorescence and phosphorescence; Lasers
pp. 510-526.
Dissociation & pre-dissociation; fluorescence & phosphorescence;
fluorescence & phosphorescence - -Yablonski diagram
April 1 Chapter 14, Lasers - -principles and applications; photoelectron spectroscopy,
pp. 523-529.
April 4 Chapter 14, Lasers - -principles and applications; photoelectron spectroscopy,
pp. 523-529.
Gas & Infrared lasers; photionization & photodissociation by two-photon process;
Resonance Raman spectroscopy; PES of HBr
Chapter
15, Magnetic resonance, NMR and ESR, basic principles, pp. 537- 545.
April 6 Chapter 15, NMR, energy levels, Fourier transform, chemical shifts (shielding), pp. 537-556.
April 8 Chapter 15, NMR, energy levels, Fourier transform, chemical shifts (shielding); pp. 537-556. NMR spectrum of ethanol
April 15 Chapter 15, NMR spin-spin coupling, first order AX spin systems; pp. 537-556. relaxation and 2D NMR (very briefly), pp. 556-562.
Spin coupling patterns; spin coupling pattern_2; other applications of NMR
April 18 Chapter 15, ESR, energy levels, the g factor and hyperfine splitting, pp. 562-564.
Chapter 16, Statistical mechanics; the Boltzmann distribution, the partition functions, pp. 568-571.
April 20 Chapter 16, the Boltzmann distribution, the partition functions, pp. 568-571;
Relations of U, A and S to the partition function, pp. 570-574.
Relation between Q, q and thermodynamic functions; Relation between q and U
April 22, April 25 Chapter 16, Single-molecule partition function; single-molecule partition function for an ideal gas, translational, rotational, vibrational and electronic contributions to partition functions, symmetry number, pp. 574-588.
April 27 Chapter 16, electronic contribution to the partition function; contribution of various modes of energy to the internal energy and to heat capacity, pp.586-588,
Equipartition Theorem, pp.596-597.
Calculation of thermodynamic functions from the partition functions, pp.588-596.
April 29 May
2
Chapter
16, equilibrium calculation from partition functions, pp. 589-596.
Dissociation equilibrium of Na2; equilibrium and partition function and DEo;
H2+D2=2HD equilibrium; 2 ICl = I2 + Cl2 equilibrium
May 4 Chapter 19, calculation of reaction rate from statistical mechanics, transition state theory, pp. 697-702.
May 6 Review,
course evaluation.
