Select the 'Main Options' panel Set 'Task' to 'Frequencies' Set 'Basis Set' to 'SZ'
Go to the 'Frequencies' panel Select with the mouse the two tiny Hydrogen atoms Click on the '+' button next to 'Partial Hessian For:'
Save the project as 'H2onLi_freq' and run it. (On my computer this takes 3 minutes) Say 'No' when asked to update the coordinates
Let us examine the eigenmodes that we have found for the Hydrogen molecule
Select from the SCM menu 'Spectra' Open the 'NormalMode' menu
Now you will see that there is an eigenmode at 448 cm-1 and one at 2164. Convince yourself that the 448 mode moves the H2 perpendicular to the service and that the 2164 more is essentially an H2 stretch mode. The lowest mode looks like a promising start to find the transition state for dissociation over the Li surface.




