ISSN:
1434-6079
Keywords:
PACS. 31.50.+w Excited states[:AND:] 31.70.Dk Environmental and solvent effects
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s100530050202
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