ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Theoretical 1s core-electron binding energies are presented for Al and Ar atoms in free space and in AlAl12, AlAl12Al6, and ArAl12 clusters. The binding energies have been calculated by the self-consistent field Xα scattered-wave (SCF Xα SW) method using various exchange parameters and different atomic-sphere overlaps. The atom/cluster binding-energy shifts have been obtained both from the Slater's transition-state energies and from the total-energy differences; these values are in better agreement with each other if calculated with proper overlapping than if with nonoverlapping spheres. A comparison with available experimental and theoretical data is given as well.
Additional Material:
5 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560380230
