Nanocamp 2026
Outline
Digital chemistry, using computers to understand and solve chemical problems, is a rapidly developing area of modern chemistry.
Today we will introduce you to one aspect of digital chemistry, computational chemistry, where we use computers to understand chemical structure and reactivity.
We will use computer codes to solve the equations underpinning how electrons and nuclei interact within a molecule (ie run simulations). Then we use a graphical interface (gaussview) to interpret and understand the results.
The Hunt group is researching the ions (fuels) used in ionic liquid electro-spray thrusters (ILEST)— the miniature engines that propel micro-satellites through space.
In this session you will create and study in the computer, one of two potential ions for use in ILEST: [BF3(CF3)]- or [SO3(CF3)]-. You will use the computer to solve the Schrödinger equation and determine the most stable geometry of the ion and you will generate your own animation of one of the real vibrations.
These instructions will take you through the activity using a small molecule of NH3 ammonia NH3, as shown to the above. You will need to apply the same techniques to your chosen anion.
We are going to use 2 programs to do this. Gaussian is the code that runs a job (solves the equations), GaussView is the graphical interface that you interact with. When you click a button, Gaussview writes information into a file, which is then read and run by Gaussian.
The first thing to do is find the gaussview icon on the computer desktop and to click to start gaussview.
Then follow the instructions for each step below!
- creating a molecule
- running an optimisation
- looking at the output
- animating molecular vibrations
- atomic charges
- molecular orbitals
Please also give us some feedback! What was great? What could have been done better? Please do help us improve this dynamic science activity by filling this short online survey.