Accession Number:

ADA155038

Title:

Overlap Integrals for Atom-Metal Surface Interactions.

Descriptive Note:

Interim technical rept.,

Corporate Author:

ROCHESTER UNIV NY DEPT OF CHEMISTRY

Personal Author(s):

Report Date:

1985-05-01

Pagination or Media Count:

22.0

Abstract:

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

Subject Categories:

  • Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE