Computational Chemistry Lab

Mini-Lab Outline

Class times and rooms

• Mon Sept 29 LB119 and LB203 1-5
• Tue Sept 30 LB119 and LB203 12-5
• Wed Oct 1 LB119 and LB203 12-5
• Thur Oct 2 LB119 and LB203 1-5

You are going to use gaussview and gaussian to carry out a calculation on the NH₃ molecule. The lab steps you through the process in detail.

Then you are going to apply this process to a new molecule BH₃ with minimal instruction, following the steps just learned

The first thing to do is find the gaussview icon on the computers desktop and to click to start gaussview. Then follow the instructions for each step below!

• creating a molecule
• what is an optimisation?
• running an optimisation
• looking at the output
• viewing the optimisation process
• vibrational analysis theory
• animating molecular vibrations
• atomic charges
• molecular orbitals

Now it is time to apply what you have learned studying NH₃ to the BH₃ molecule

Download the lab document or pdf for the lab, insert your initials into the file name.

The process follows the steps you have gone through for NH₃, so now repeat this process but for BH₃, save your log file and fill in the gaps in the docx/pdf.

Note: I am very strict about reporting results to the right number of significant figures!

Important

• In unix we cannot have spaces in filenames, a space indicates a command with a following argument. So NO spaces in your *.log file name, we will not be able to open it (easily) to check the file is good.
• you must add your initials to the *.log filename so that when we download the files as a batch we know which log file belongs to you.
• BOTH of these things are YOUR responsibility! If you don't follow these instructions you will not get marks for your *.log file

when you are finished load the docx/pdf and your BH₃ *.log file onto Nuku

The computers in KK216-218 and in rms LAB119, LB203 and LB218 all have gaussview installed, you can use them when-ever they are free, you do not need to complete the assignment molecule right now.