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Structures and spectra of Na(NH3) n=1,2 (1994)

Greer, J. C. ; Hüglin, C. ; Hertel, I. V. ; [et al.]

Springer

The European physical journal 30 (1994), S. 69-75

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ISSN: 1434-6079

Keywords: 36.40.+d ; 33.80.Eh ; 82.30.Nr ; 82.40.Dm

Source: Springer Online Journal Archives 1860-2000

Topics: Physics

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF01437481

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