prev
up
next

Step 2: Calculate a partial Hessian

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.

SCM Home Page
Quality Software. Quantum Science
*
*
Copyright Terms of UsePrivacy Policy
Home Products Try & Buy Downloads Documentation Support News About SCM Contact
Home     Products     Try & Buy     Downloads     Documentation     Support     News     About SCM     Contact