Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
102 (1995), S. 1288-1294
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A prototypical description of the (Na19–Na)+ system is reported. The Na atom, in its ground and first two excited states, is treated by a one-electron pseudopotential method. The cluster is first described in the spherical jellium background model (SBJM). A numerical Hartree–Fock approach is used to calculate the electronic wave function of the cluster in its ground state configuration. Singly excited Na19* states are obtained using an improved virtual orbital technique to allow for the distortions of the cluster electron cloud during the Na19–Na approach. The matrix of the electronic Hamiltonian in a (diabatic) basis of projected valence bond configuration state functions are determined with an effective model potential method. As a first model case, the (Na19–Na)+ system is treated holding the isolated positive background of the jellium cluster unchanged. This description pertains to rapid displacements of the atom relative to the cluster. As a second case, we consider distortion and reconstruction of the positive background as the Na+-ion core approaches and penetrates into the cluster core. The latter description is appropriate for slow displacements of the atom relative to the cluster. Potential energy curves are reported for the 2Σ+ states. © 1995 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.468917
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