Interaction of the NO 3pπ (C 2Π) Rydberg state with RG (RG = Ne, Kr, and Xe): potential energy surfaces and spectroscopy
Ershova, Olga V. and Klos, Jacek and Besley, Nicholas A. and Wright, Timothy G. (2015) Interaction of the NO 3pπ (C 2Π) Rydberg state with RG (RG = Ne, Kr, and Xe): potential energy surfaces and spectroscopy. Journal of Chemical Physics, 142 (3). 034311/1-034311/15. ISSN 0021-9606
We present new potential energy surfaces for the interaction of NO(C 2Π) 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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