News

I've posted the solutions to Homework 5.

–5/2/17–

I've posted the solutions to Homework 4.

The final exam will be 10–12 on 5/13 in room C-1109.

I've revised Secs. VII/B--VII/D of Chap. 3.

–4/26/17–

I've updated Chap. 3.

I've posted Homework 5, due next tuesday.

–4/12/17–

I've posted the solutions to exam 1.

–3/27/17–

I've posted the solutions to homework 3 as well as a Matlab script to evaluate the spin-orbit matrix in problem 21a

I've also posted a revised version of Chap. 2, containing (Sec. L.6) the simplified interpretation of the states of the C atom that I discussed in class.

I will discuss the solutions to Homework 6 in class tomorrow. I will postpone the exam until next tuesday.

–3/17/17–

Here is a short matlab script to find the roots of the spherical Bessel funtions in problem 4

% syms z

% define anonymous function for w_3 spherical bessel function
% note periods introduced to vectorize function to allow for faster calculation
w3=@(z)(3./z.^2-1).*sin(z)-3*cos(z)./z


% determine where are the zeros

ezplot(w3,1,20)
grid
ginput(3) % locate graphically the first three zeros
% I get 5.7, 9.2, 12.4

interval=[5,6]
zer(1)=fzero(w3,interval);
interval=[9,10];
zer(2)=fzero(w3,interval);
interval=[12,13]
zer(3)=fzero(w3,interval);

disp(['zeros of w3: ' num2str(zer)])

% check that these are really zeros of w3

disp(['w3(z) at zeros: ' num2str(w3(zer))])

–3/9/17–

I've posted Homework 3, due March 14. Note that the separation of problem 21 into parts a and b (only a is assigned) is made in the latest version of Chapter 2.

–3/3/17–

I've posted solutions to Homework 2. Let me know if you have any questions. I'll be returning the graded homework when i see you next.

I will put up homework 3 by sunday (3/5). Thanks

–2/22/17–

Chap. 2 has been revised again, as has been the supplemental chapter on the tableau method. Please work out of these latest versions.

–2/21/17–

I have posted the solutions to Homework 1, as a Matlab .m file. Run it to see the solutions.

–2/16/17–

I have posted Homework 2, due 2/28/17.

Also, Chap 2 has been slightly revised.

–2/10/17–

I have changed, slightly, questions 4 and 5 on the Matlab primer. I have also added a .m file that contains the solutions to the questions in the primer.

Homework 1 will be due Tuesday, 14 February. Questions 9b and 10 have been added.

I have revised slightly Chapter 1. Please get the revised version. Hom

–2/3/17–

Updated Chapter 1 posted

I've also posted Homework 1. This will be due next Thursday, 9 February, 2017.

–1/27/17–

This weekend, please go over the online Matlab primer that I have prepared. There are a number of problems embedded in this. Try to do these. If you have trouble with them, then come to my office at 1:30 on Monday, where we can discuss Matlab.

Lecture Notes

I have prepared some lecture notes, which will introduce some key concepts and ideas in quantum approximation methods, quantum concepts in atomic and molecular structure, and the spectroscopy of small molecule. Working through these topics, and the associated problems, will give you the background to embark on a research career in modern chemical physics.

The problem sets will be oriented toward giving you a practical understanding of some theoretical tools, along with some relatively simple computational tasks involving illustrative problems in atomic and molecular quantum mechanics. For this, I would like you to use Matlab. It will become an invaluable tool in your research careers. Matlab is available from the campus software office.

We will organize initially a few extra sessions focussed on Matlab. I've posted a Matlab primer which we will go over in a few extra classes I will schedule. I will add, as needed, Matlab scripts to a directory which you can use

Online Lecture Notes

1. Chapter 1. Approximation Methods. Skip sections II.A and II.F ( latest update: 3 February, 2017).
2. Chapter 2. Electronic Structure Theory: Atoms. Skip section K, L, M ( latest update: 27 March, 2017)
3. Chapter 3. Molecular Electronic Structure Skip section VI ( latest update: 26 April, 2017)
4. Chapter 4. Time-Dependent Perturbation Theory and Molecular Spectroscopy. Skip section I.C ( latest update: 13 May, 2014)
5. Appendix A: Quartic Oscillator in Classical Physics
6. Appendix B: Slater Determinants
7. Appendix C: The Born-Oppenheimer Approximation
8. Appendix D: Orbitals of the NH radical
9. Appendix E: Orbitals and bonding in the C₂ molecule
10. Appendix F: Tableau Method for the C atom (latest update: 22 February, 2017)
11. Appendix G: Separation of internal and center-of-mass motion for two particles
12. Appendix H: Double-Well Potential: Symmetry and Tunnelling

Homework and Exam Dates

Homework

• 5 Homework assignments during the semester

• A selection of the problems will be graded

• 24 points will be given on each homework set

Exams