Digitale Medien
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
108 (1998), S. 4148-4158
ISSN:
1089-7690
Quelle:
AIP Digital Archive
Thema:
Physik
,
Chemie und Pharmazie
Notizen:
We present a calculation of the structure and the optical transitions of sodium atoms and dimers embedded in argon clusters and matrices. We studied several different systems: A single sodium atom in a dodecahedral argon cluster, a Na atom in a substitutional site of a fcc (face-centered-cubic) Ar lattice containing 63 atoms and a sodium dimer in a 9-atom vacancy of the same fcc lattice (Na2@Ar54). For optimizing the system geometry in its ground state, we use a simplified tight-binding scheme of a metal cluster dressed by the metal-matrix and matrix-matrix van der Waals interactions. A procedure closer to ab initio methodology is then applied using e-Na+ and e-Ar semi-local pseudopotentials and core-polarization operators to determine the electronic structure of the metal valence electrons in the environment of the rare-gas atoms. The electronic transitions and oscillator strengths are obtained by a full two-electron configuration interaction (CI) treatment in the case of Na2@Ar54. The A1Σu+→X1Σg+ transition is redshifted in comparison to the free Na2 dimer. This phenomenon does not appear in the case of a matrix-isolated atom, where all lines are blueshifted. © 1998 American Institute of Physics.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1063/1.475813
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