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Structures and spectra of Na(NH3) n=1,2 |
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| Authors: | J C Greer C Hüglin I V Hertel R Ahlrichs |
| Institution: | 1. Department of Chemistry and Scientific Computation Laboratory, O'Reilly Institute, Trinity College, University of Dublin, Dublin 2, Republic of Ireland 2. Fakult?t für Physik, Albert-Ludwigs-Universit?t, Hermann-Herder-Strasse 3, D-79104, Freiburg, Germany 3. Max-Born-Institut für Nichtlineare Optik und Kurzzeitspektroskopie, Rudower Chaussee 6, Geb. 19.29, D-12474, Berlin, Germany 4. Institut für Physikalische Chemie und Elektrochemie, Theoretische Chemie, Universit?t Karlsruhe, Kaiserstrasse 12, D-76131, Karlsruhe, Germany |
| Abstract: | Geometric structures and the energies for the ground and several excited electronic states of a sodium atom bound with one or two ammonia molecules are presented. All self consistent field (SCF) calculations are performed with extended basis sets. Geometry optimization and one electron properties have been performed within the SCF approximation. Excited states have been calculated with the multi-configuration SCF (MCSCF) technique. This system may be viewed as a precursor to solvation in a macroscopic system. The excited state calculations provide important information for spectroscopic studies of these complexes. |
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