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.
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Schedule a callMore From: The European Physical Journal D - Atomic, Molecular and Optical Physics
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