MOs in Inorganic Chemistry

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Computational Chemistry

Course information:

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

Lecture 1

(updated for 2020)
  1. course outline:pdf
  2. notes:pdf
  3. slides: pdf
  4. video: vstream
  5. answers to in-class activities: pdf
  6. resources related to this lecture optional
  7. extra reading related to this lecture advised
    • Structure and Bonding by Jack Barrett, Chapters 1-3: Symmetry and Covalent Bonding I and II
    • Inorganic Chemistry by Housecroft and Sharpe, Prentice Hall, Chapter 1: Basic Concepts

Lecture 2

(updated for 2020)
  1. notes:pdf
  2. slides: pdf
  3. video: vstream
  4. answers to in-class activities: pdf
  5. resources related to this lecture optional
    • Additional notes on correlation diagrams and symmetry breaking pdf
  6. extra reading related to this lecture advised
    • Structure and Bonding by Jack Barrett, Chapters 4 and 5: Covalent Bonding II and III
    • Inorganic Chemistry by Housecroft and Sharpe, Prentice Hall, Chapter 5: Bonding in polyatomic molecules

Lecture 3

(updated for 2020)
  1. notes:pdf
  2. slides: pdf
  3. video: vstream
  4. answers to in-class activities: pdf
  5. resources related to this lecture optional
    • Additional notes on fragment energy levels and orbital interactions pdf
    • Additional notes on the underlying quantum mechanics pdf
  6. extra reading related to this lecture advised
    • there is no good textbook for this material

Lecture 4 (Tutorial Format)

(updated for 2020)
  1. notes:pdf
  2. video: vstream
  3. unfortunately panopto did not record the ipad display however we do have the final hand written MO diagram from the tutorial pdf
  4. resources related to this lecture optional
    • Another MO diagram example, this time with mixing pdf
  5. extra reading related to this lecture advised
    • Group Theory for Chemists by Kieran Molloy, Chapters 7 and 8, this is a great book for vibrational spectroscopy as well and I highly recommend it!

Lecture 5

(updated for 2020)
  1. notes:pdf
  2. videos: these are NOT on vstream, download and play these mp4 files locally (in order):
  3. please do complete this very short lecture format feedback, many thanks!
  4. resources related to this lecture optional
    • Maths for Chemists This booklet presents information in a quick reference style allowing you to explore key mathematical ideas quickly and succinctly. It has been developed by students for students, and is based upon findings from the research undertaken by students. It was jointly developed by the University of Birmingham and the University of Leeds. I highly recommend it!
  5. extra reading related to this lecture advised
    • Atkins Physical Chemistry, by Peter Atkins and Julio De Paula , Chapter 10 sections 10.1-10.5 The Structure and Spectra of Hydrogenic Atoms and The structures of many-electron atoms.

Mini Lab

(updated for 2020)

Mini-lab
You will need to complete the mini-lab to do the assignment

Assignment

(updated for 2020)

Assignment details
This assignment is worth 15% of your final grade
Hand in time is before 5pm on Wed 7 Oct
Hand in on blackboard at BB Assignments

Important You will need to hand in a pdf file (Firstname_Lastname_assignment.pdf ) and a log file (Firstname_Lastname_BH2Cl.log). Do NOT use spaces in any of these file names, use an underscore instead. Failure to follow this format will be penalised. This format is necessary because I will be using python scripts on a unix based OS to process your files.

Feedback from the drop in session was that you would like another example of a more complex MO diagram to look at. So I have created a MO diagram for diborane, this is more complex than the assignment MO diagram so I hope you find this helpful.

Lecture 6

(updated for 2020)
  1. notes:pdf
  2. additional mini-video's (to make up for the panopto failing)
  3. extra reading related to this lecture, this is difficult stuff, these texts are for those who are very interested!
    • Essentials of Computational Cheistry by Christopher Cramer, Chapter 4: Foundations of Molecular Orbital Theory.
    • Molecular Quanutum Mechanics by Peter Atkins and Ronald Friedman, Mathematical background 4 (for determinants), Chapter 7 : Atomic spectra and atomic structure and Chapter 8: An introduction to Molecular Structure
    • Modern Quantum Chemistry : Introduction to Advanced Electronic Structure Theory by Attila Szabo and Neil Ostlund, Chapter 2 and Chapter 3

Lecture 7

(updated for 2020)
  1. notes:pdf
  2. video: vstream Bad news again, no video only sound. I'd like to let you know that I have been connecting correctly as advised by digital solutions and that this is a failure of the university recording software and there is nothing I can do about it. I will see what I can do about recording something locally, but this may take a little while.
  3. extra reading related to this lecture, this is difficult stuff, this text is for those who are very interested!
    • A Chemist's Guide to Density Functional Thoery by Wolfram Koch and Max Holthausen

Lecture 8

(updated for 2020)
  1. notes:pdf
  2. video: vstream

Lecture 9

(updated for 2020)
  1. notes:pdf
  2. video: when available

Lecture 10 (Drop in Session)

(updated for 2020)
  1. this lecture will actually be a "drop in" session, ie no formal lecture

    Is there something you didn't quite get, even after re-reading the notes?
    Have you had problems with your assignment molecule?
    Come ask me questions!

    I will be in AM105 11-11.30 and in LB109 11.30-12.00
    you can also e-mail me beforehand for a zoom link if you need to ask your question remotely

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