203 Quantum Chemistry


Hunt Group main page

203 Computational Chemistry Foundations: Quantum Mechanics

Course information:

All the information you need for this course will be accessible from this site.

Tutorials and homework form part of this course and are examinable. Extra reading and on-line material is associated with each lecture, and is optional. If you want to find out still more please contact me, I can recommend a wider variety of texts, including those which cover material in more detail.

Need some help!

Check the recommended text for this course:

Molecular Quantum Mechanics, Peter Atkins and Ronald Friedman, Oxford University Press, 4th or 5th edition.

Maths a bit rusty?

Check the requirements and resources from the webpage 203 maths

Ask your class mates and friends

This is good for you and them, teaching and explaining something really helps you understand it yourself. You could also get together with your friends and try to talk material through, discussing material is actually a good way to learn.

Contact Me

I'm very happy to revceive questions via e-mail:

Lecture 1: Introduction and Classical Mechanics

(updated for 2023)
  1. notes for the lecture: pdf
  2. online-activity 1 video: spherical polar coordinates
  3. online-activity 2 video: spring harmonic oscillator
  4. online-activity 3: molecular vibrations HCl vibration and N2 vibration
  5. wikipedia on different types of (classical) spring
  6. a 2021 journal article Highs and Lows of Bond Lengths: Is There Any Limit? you might need to be on campus or have VPN on to see the whole article

Lecture 2: Operators

(updated for 2023)
  1. notes for the lecture: pdf
  2. inclass activity answers: pdf
  3. problems answers: pdf
  4. online-activity 1 video: quantum mechanical operators
  5. online-activity 2 video: eigenvalue equations
  6. online-activity 3 video: the commutator

Lecture 3: Waves

(updated for 2023)
  1. notes for the lecture: pdf
  2. lecture wave1: energy not position moves in a wave
  3. lecture wave2: longitudinal vs transverse waves
  4. more wave animations!(do scroll down)
  5. lecture wave3: compression wave
  6. lecture wave4: circular wave
  7. lecture wave5: springs and waves are related
  8. online-activity 1 video sin and cos curves
  9. lecture wave6: interfering waves forming a standing wave
  10. in-class activity answers: pdf
  11. problems answers: pdf
  12. interference patterns of two light sources, you control the separation: link
  13. additional link: Science Learning Hub, University of Waikato

Lecture 4: Normalisation

(updated for 2023)
  1. notes for the lecture: pdf
  2. on-line activity video: normalisation
  3. on-line activity video: expectation value
  4. in-class activity answers: pdf
  5. problems answers: pdf
  6. Schrödinger's cat

Lecture 5: The Free Electron

(updated for 2023)
  1. notes for the lecture: pdf
  2. on-line activity video: prove psi is a solution
  3. on-line activity video: momentum of a free particle
  4. in-class activity answers: pdf
  5. problems answers: pdf
  6. make your own sum of cos curves wavepacket! a contribution from a student Joshya Keegan who has made a small javascript simulator for us, this opens in a new window, draws a Cartesian plane and has a simple input box, add in the values of k that you would like separated by a space.
    See the github project here
    make your own gaussian wavepacket!

Lecture 6: The Particle in a Box

(updated for 2023)
  1. notes for the lecture: pdf
  2. in-class activity answers: pdf
  3. on-line activity video: normalise the particle in a box wavefunction
  4. problems answers: pdf
  5. a web-site which goes through all the details of matching wavefunctions and derivates across the potential boundaries: link
  6. animation of a particle hitting a barrier: link
  7. paper on particle in a box plasmon excitations in nanoparticles: P. Jain, J. Phys. Chem. Lett. 2014, 5, 18, p3112-3119, DOI:10.1021/jz501456t

Lecture 7: Minilab!

(updated for 2023)
  1. instead of the lecture on Monday, we will be in the computer room KK216 9-10am
  2. link to start the lab: minilab
  3. The computers in rm LAB109 have gaussview installed, you can use them when-ever they are free
  4. a reminder that there are no recordings for the mini-lab

Lecture 8: The Particle on a Ring

(updated for 2023)
  1. notes for the lecture: pdf
  2. in-class activity answers: pdf
  3. additional link: moments of inertia
  4. on-line activity video: prove psi is a solution to the particle on a ring
  5. on-line activity video: normalise psi for the particle on a ring wavefunction
  6. problems answers: pdf
  7. additional link: porphyrin
  8. additional link: spherical harmonics
  9. what you should know for this lecture
    • the form of the particle on a ring wavefunction solution
    • be able to show this is an eigenfunction
    • be able to normalise the wavefunction
    • be able to show what happens when operating with the momentum and other operators
    • be able to show an expectation value using the wavefunction
    • key things about ml
    • be able to fully describe a spherical harmonic
    • be able to apply the concept to real systems, see the benzene example

Lecture 9: The Harmonic Oscillator

(updated for 2023)
  1. notes for the lecture: pdf
  2. in-class activity answers: pdf
  3. problems answers: pdf
  4. additional link: Gaussian functions
  5. additional link: Hermite polynomials
  6. if you need the Hermite polynomial relationships in the test you will be given them

How was the course?

I would very much welcome your feedback, please do fill out this very short survey. This will be very helpful for next year as well, helping me to prepare for your CHEM303 class.
Important online survey -->

Top