ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The electronic structure of small Nan, Na+n, Kn, and K+n alkali clusters (n≤6) is investigated using nonempirical core pseudopotentials, configuration interaction within a 3s/1p/1d Gaussian basis set per atom and including the core–valence interaction through a perturbative treatment. Equilibrium geometries, stabilities, ionization potentials, and fragmentation channels are derived and the role of electronic correlation in small alkali clusters is examined.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.455638