Chem 356  Quantum Chemistry I (SepDec 2013)
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Week  CLASS LOG: What have we learned today?  Reading
Assignment McQuarrie and Simon 
Problem
Set McQuarrie and Simon + Handouts 
1  <Sep 9>
Course introduction 
<Sep 11> Why quantum theory?  Blackbody radiation; Planck's energy quantization  Waveparticle duality; Light waves; Einstein's question <Sep 13> Electrons as waves and particles; de Broglie matter wave  Hatom spectrum; Old quantum theory  Neil Bohr's description and the quantization of angular momentum 
Chap 1 MathChaps A, B, C 
Cast of characters  Waveparticle duality  Atomic spectrum 
2  <Sep 16>
Crash course on classical mechanics: Newton,
<Sep 18> Lagrange, Hamiliton  Introduction to QM  <Sep 20> Postulate 1: Wellbehaved wavefunctions and their probability densities; Dirac's BracKet notation  Postulate 2  Correspondence principle 
Chaps 2, 3, 4 
Story of quantum chemistry  Postulates PS1:
115, 125, 132, A2, B1 
3  <Sep 23>
Linear Hermitian operators  Postulate 3  Measurement theory  Eigenfunction equation 
<Sep 25> Complete orthonormal basis set  Postulate 4  Expectation value <Sep 27>  Postulate 5  Timedependent Schrodinger equation  Postulate 5: Timedependent Schrodinger equation  Stationary states  Properties of Operators 
Chap 4  PS2:
C7, 45, 48, 410, 416 Due: Oct 2 
4 
<Sep 30> 
Why Hermitian
operators?  Schmidt orthogonalization  Commutators  Properties of commutators  Why
commutators?  Timeindependent Schrodinger equation <Oct 2>  Free particle problem  Classical wave equation  Solution to the freeparticle problem <Oct 4>  Aspects of the freeparticle solution: Is it well behaved? Momentum of a freeparticle? What is a free particle in real life  
Chaps 1, 2, 3, 4  PS3:
427, 22, 25, 27, A9 Due: Oct 9 
5  <Oct 7> Solvable problem II:
Particleina1Dbox  Solution to outside and inside the box  Boundary
conditions <Oct 9>  Quantization due to spatial confinement  Complete picture of the solution: energy, wavefunction, probability density <Oct 11> Term Test 1 Everything up to and including the Oct 4 Lecture, Chapters 14, PS12. EV1132/225 KEY 
Chap 3, 5  PS4:
33, 34, 316, 320, 327 Due: Oct 23 
6  <Oct 14>
Thanksgiving Day  University Holiday  No Lecture
<Oct 16> Various examples to illustrate key concepts in the postulates and properties of operators and wavefunctions <Oct 18>  Heisenberg Uncertainty Principle: Particleina1Dbox case  Classical consideration 
Chap 5 MathChap D 
PS5:
D9, 54, 57, 516, 523 Due: Oct 30 
7  <Oct 21>
 Uncertainty principle: General case  Measurement theory and mean square
deviation  Particleina3Dbox  Concept of energy
degeneracy in particleinacube <Oct 23>  Quantum mechanical tunnelling <Oct 25>  Simple harmonic motion and classical consideration 
Chaps 5, 6  Particle in a box 
8  <Oct 28>
 Conservative system  Solving simple harmonic
oscillator  Hermite differential equation <Oct 30>  Solution to the Hermite differential equation and to the harmonic oscillator  Discussion on aspects of this solution  Zero point energy  Uncertainty relation <Nov 1>  Application to vibrational spectroscopy  Classical definitions of angular momentum, torque, moment of inertia 
MathChap E Chap 8, Sect. 88  8.11 
PS6:
522, 530, 534, 535, 545 Due: Nov 18 
9  <Nov 4>
 Particle in a
ring  Rigid rotor problem  Hamiltonian and solution <Nov 6>  Associated Legendre polynomial  Legendre polynomial  Spherical harmonics  Solution to Rigid rotor problem <Nov 8> Test Term 2  Everything up to and including the Nov 1 Lecture, Chapters 15, PS35. EV1132 KEY 
Chaps 7, 8 MathChap E 
PS7:
628, 631, 636, 650, 830, 850 Due: Nov 25 
10  <Nov 11>  Comments on the solution 
Application to rotational spectroscopy  Introduction to Angular Momentum  Classical and
quantum definitions  Commutator
relations
 Angular
momentum: Cyclic commutator
properties, eigenvalue definitions, raising and lowering operators <Nov 13>  General properties of angular momentum  Spin angular momentum <Nov 15> Study Break  Lecture cancelled 
Chaps 18  
11  <Nov 18>  Addition of angular momentum  Atomic term symbols for the s^{2}
and sp systems <Nov 20>  Hund's rules  Central force problem <Nov 22>  Solution to the Hatom problem 
Central force potential  
12  <Nov 25> 
Periodic table and Auflau principle
 Pauli exclusion principle <Nov 27>  Introduction to Approximation Methods  Variational principle and method <Nov 29>  Application to multielectron systems  Atomic units  Example of nonlinear variational method 

13  <Dec 2>  Linear variational method  HartreeFockRoothaan equations  Selfconsistent field theory  Gaussian 98 Timeindependent perturbation theory  An example on timeindependent perturbation theory   Course wrap up  




Frequently Asked Questions 
Mark review policy As per discussion in class. 