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Digitale Medien

A pseudopotential study of molecular spectroscopy in rare gas matrices: absorption of NO in argon (1998)

Groß, M. ; Spiegelmann, F.

Springer

The European physical journal 4 (1998), S. 219-224

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Details

ISSN: 1434-6079

Schlagwort(e): PACS. 31.50.+w Excited states[:AND:] 31.70.Dk Environmental and solvent effects

Quelle: Springer Online Journal Archives 1860-2000

Thema: Physik

Notizen: Abstract: We present a pseudopotential method to study the absorption spectroscopy of NO in an argon matrix modeled by a large albeit finite cluster. The excited states of NO are described with the virtual orbitals of a NO+ Hartree-Fock calculation plus a core-polarization operator to account for the electron-NO+ correlation. The argon atoms of the matrix are replaced by pseudopotentials for the repulsive contributions and core-polarization operators to account for matrix polarization and correlation with the excited electron. The model is shown to account for the matrix-induced transition shifts and also for the cut-off of the Rydberg series for n 〉3 reported in absorption experiments from the ground state.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/s100530050202

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