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Updated: Apr 18, 2026

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Interaction of the NO 3pπ (C (2)Π) Rydberg state with RG (RG = Ne, Kr, and Xe): potential energy surfaces and
Olga V Ershova1, Jacek Kłos2, Nicholas A Besley1
1School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom.
Abstract:
We present new potential energy surfaces for the interaction of NO(C (2)Π) with each of Ne, Kr, and Xe. The potential energy surfaces have been calculated using second order Møller-Plesset perturbation theory, exploiting a procedure to converge the reference Hartree-Fock wavefunction for the excited states: the maximum overlap method. The bound rovibrational states obtained from the surfaces are used to simulate the electronic spectra and their appearance is in good agreement with available (2+1) REMPI spectra. We discuss the assignment and appearance of these spectra, comparing to that of NO-Ar.
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