Overlap Integrals for Atom-Metal Surface Interactions.
Interim technical rept.,
ROCHESTER UNIV NY DEPT OF CHEMISTRY
Pagination or Media Count:
Atom-metal surface overlap integrals are of utmost importance in surface energy calculations. Direct numerical evaluation of these triple integrals can be very time consuming. However, we have developed an exact algebraic expression, where formulas for the coefficients are given for both the general case and the special case where the parallel wavevector is zero. Some numerical examples of the overlap for H on A1 are given. Addiitonal keywords Wave functions. Author
- Physical Chemistry