potential energy of a bond?
Hi,
I think this is rather a trivial question but
never mind. I'd like to know how potential energy of
a bond length or bond angle is calculated. The reason
for this enquiry is that we want to calculate force field
parameters from semi-empirical or ab-intio calculations.
I thought that one possiblity is to take a known
molecular structure and vary one aspect of it. For
example shrink and stretch a bond length and from this
calculate a energy/Angstrom force constant.
Is this approach sensible or is there an easier way?
Thanks
Andy