Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
88 (1988), S. 5657-5662
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Geometric structure of Li−n (n=2–9) clusters is determined with the analytical gradient minimization procedure of the Hartree–Fock energy using a relatively small AO basis set. The energies of the Li−n clusters for the SCF optimized geometries are calculated with the multireference diexcited configuration interaction method. The geometries of Li−n (n〈5) differ appreciately from those of neutral as well as of cationic Li clusters. Linear geometries of Li− trimer and Li− tetramer can be ascribed to the electrostatic repulsion. The atomization energy of Li−n clusters as function of cluster nuclearity shows a generally increasing tendency. The calculated electron affinities of Lin clusters exhibit features which are in details analogous to the features of the adiabatic electron affinities determined experimentally for Cun clusters.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.454526
| Library |
Location |
Call Number |
Volume/Issue/Year |
Availability |
