Abstract
The two-center expansion of an arbitrary function is reviewed from the standpoint of the application of it to the calculation of intermolecular potentials. The expansion of an exponential function is obtained in a form convenient for the present purpose. When the intermolecular potential is calculated by use of this expression together with that for an inverse power function on the assumption that the intermolecular potential between polyatomic molecules is expressed in terms of the summation of atom–atom potentials of the Buckingham (exp-6) type, it is derived in a form reflecting both molecular orientations and molecular symmetry. The method is applied to solid CH4. The result, containing the crystalline field, is compared with that obtained by using the Lennard-Jones (n-6) type potentials in place of the Buckingham ones.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
