Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
89 (1988), S. 5794-5802
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Electronic and geometric structure of mixed neutral BeLik and cationic BeLi+k clusters (k=1–9) has been investigated employing ab initio configuration interaction quantum chemical methods. The values of atomization energies per atom for BeLik with k〈7 and for BeLi+k with k〈8 increase strongly with the cluster size. The binding energy per atom remains nearly unchanged for neutral BeLik with k=7–9 and cationic BeLi+k clusters with k=8 and 9. The quantities which measure cluster stability towards fragmentation processes predict high stabilities for BeLi6 and BeLi+7. The geometries of cluster, their stabilities as well as other properties can be easily interpreted as simple consequences of the nodal properties of the cluster MOs. The connection between the results obtained from this work and from the superatom model has been pointed out. The specific nature of the chemical bonding in mixed clusters obtained from quantum chemical investigations has been analyzed.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.455555
Permalink
|
Location |
Call Number |
Expected |
Availability |