3rd Year Computational Chemistry Lab

In this project you will be using quantum chemistry to look at the structures and bonding, and interactions between some simple inorganic acids and bases.

In the first part of the project you will learn how to run a calculation and how to obtain the information you need to analyse the electronic structure and molecular vibrations of a molecule.

1. Introduction
2. Create a molecule of BH₃
3. Optimise a molecule of BH₃
4. Understanding the Optimisation
5. Frequency Analysis: Confirming the Minimum
6. Animating the Vibrations
7. Real MOs of BH₃
8. Bonding analysis of BH₃

In the second part of this project you will use the techniques you have learned to examine the acid base interaction between some simple boron based acids and NH₃. This part of the project is more independent than the first, and if you wish to persue a slightly different set of molecules or approach this is possible, but you must first discuss your ideas with (and get permision from) Dr. Hunt.

Important

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