Chem 356 - Quantum Chemistry I  (Sep-Dec 2013)

Course Outline  |   UW-ACE   |   Just Ask Me  |  Chemistry  |  Calendar  |  WATLab  |  Back Home

 

Chem 356 Bulletin
Website last updated at 2013-12-02 18:30

  • All lectures will be held in EV1-132 on Monday, Wednesday and Friday at 9:30-10:20. There will be THREE 50-minute lectures each week for about 10 weeks.

  • The Tutorial Hour at 13:30-14:20 on Friday in QNC-1506 will not be used except for regular pre-test tutorials, catch-up lectures and term tests if we are running out of lecture hours.   Instead, this time will be used as office hour.

  • The term test dates are set in stone and cannot be changed.

  • The recommended text (Physical Chemistry by McQuarrie and Simon) is a required textbook.  Practical problems will be taken from the textbook and the students are expected to do them (even though they will not be counted).  It is expected that these assigned problems will be similar, in style, to questions in the term tests that will be counted towards the grade. 

  • For other references, almost any physical chemistry textbooks can be used for the course. 
     

  • TA on DUTY: TBA 
    Please feel free to contact the TA by email if you need help anytime.

  • Get the course outline at the above link.  

 

 

Homework

REVIEW first-year calculus - particularly concepts of functions, derivatives and integrals, basic differential equations.

 


Coming soon
 

 

 Final Exam:  Friday Dec 13, 4:00-6:30  pm - MC4058
Everything in the lecture notes, plus Chapters 1-8.

 

 

   

 

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? | Black-body radiation;  Planck's energy quantization | Wave-particle duality; Light waves; Einstein's question
<Sep 13> Electrons as waves and particles; de Broglie matter wave | H-atom spectrum; Old quantum theory - Neil Bohr's description and the quantization of angular momentum
Chap 1
MathChaps A, B, C
Cast of characters |
Wave-particle duality |
Atomic spectrum
2 <Sep 16> Crash course on classical mechanics: Newton,
<Sep 18>
Lagrange, Hamiliton | Introduction to QM |
<Sep 20> Postulate 1: Well-behaved wavefunctions and their probability densities; Dirac's BracKet notation | Postulate 2 - Correspondence principle
Chaps 2, 3, 4

Story of quantum chemistry  |  Postulates

PS-1:   1-15, 1-25, 1-32, A-2, B-1

Due: Sep 25

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 - Time-dependent Schrodinger equation | Postulate 5: Time-dependent Schrodinger equation | Stationary states | Properties of Operators 
Chap 4 PS-2:    C-7, 4-5, 4-8, 4-10, 4-16 

Due: Oct 2
4
<Sep 30> | Why Hermitian operators? | Schmidt orthogonalization | Commutators | Properties of commutators | Why commutators? | Time-independent Schrodinger equation
<Oct 2>  | Free particle problem | Classical wave equation | Solution to the free-particle problem
<Oct 4>  | Aspects of the free-particle solution: Is it well behaved? Momentum of a free-particle? What is a free particle in real life |
Chaps 1, 2, 3, 4 PS-3:   4-27, 2-2, 2-5, 2-7, A-9   

Due: Oct 9
5 <Oct 7> Solvable problem II: Particle-in-a-1D-box | 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 1-4, PS-1-2.  EV1-132/225  KEY
Chap 3, 5 PS-4:   3-3, 3-4, 3-16, 3-20, 3-27

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: Particle-in-a-1D-box case | Classical consideration
Chap 5
MathChap D
PS-5:   D-9, 5-4, 5-7, 5-16, 5-23

Due: Oct 30
7 <Oct 21>  | Uncertainty principle: General case | Measurement theory and mean square deviation | Particle-in-a-3D-box - Concept of energy degeneracy in particle-in-a-cube
<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. 8-8 - 8.11
PS-6:   5-22, 5-30, 5-34, 5-35, 5-45

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 1-5, PS-3--5.  EV1-132 KEY
Chaps  7, 8
MathChap E
PS-7:   6-28, 6-31, 6-36, 6-50, 8-30, 8-50

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 1-8  
11 <Nov 18>  || Addition of angular momentum | Atomic term symbols for the s2 and sp systems
<Nov 20>  |
Hund's rules || Central force problem
<Nov 22>  | Solution to the H-atom problem 
  Central force potential

H-atom solution

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 multi-electron systems | Atomic units | Example of non-linear variational method
   
13 <Dec 2>  | Linear variational method | Hartree-Fock-Roothaan equations | Self-consistent field theory | Gaussian 98| Time-independent perturbation theory | An example on time-independent perturbation theory | | Course wrap up    


<Dec 13> 4:00-6:30  pm - MC4058 - Final Exam 
Everything in the lecture notes, plus Chapters 1-8.

 

 

 

Frequently Asked Questions


Need to review the first-year chemistry?  
Go to the following website and do some of the on-line quizzes in Chapters 6 and 7 there.
http://cwx.prenhall.com/petrucci/

Does one need to buy the textbook?
  Yes, we need the textbook because we will use the questions at the back of the chapters as practice problems.  But almost any physical chemistry textbook can be used for this course.  Please note that the Engel-Reid textbook will be used in other chemistry course, such as Statistical Mechanics and Chemical Kinetics.

Problems in downloading pdf files?
<1> Make sure your PDF reader is up to date - If not, go to the Adobe site and get the latest reader.  
<2> Try right-click on the filename, select either <Save target as...> or <Save link as...> (depending on which browser you are using) and save this file in a directory that you can read back later.
<3> If everything fails, call/e-mail me and I shall give/e-mail you a copy.
<4> There is a hardcopy of the solution manual at the library.

Mark review policy  As per discussion in class.