Structures and spectra of Na(NH3)n=1,2

J. C. Greer, C. Hüglin, I. V. Hertel, R. Ahlrichs

Research output: Journal PublicationArticlepeer-review

17 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)69-75
Number of pages7
JournalEuropean Physical Journal D
Issue number1
Publication statusPublished - Mar 1994
Externally publishedYes


  • 33.80.Eh
  • 36.40.+d
  • 82.30.Nr
  • 82.40.Dm

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics


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