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Interaction of the NO 3 p ? (C2?) Rydberg state with RG (RG = Ne, Kr, and Xe): Potential energy surfaces and spectroscopy

Ershova, Olga V.; Klos, Jacek; Besley, Nicholas A.; Wright, Timothy G.


Olga V. Ershova

Jacek Klos

Nicholas A. Besley

Timothy G. Wright


© 2015 AIP Publishing LLC. We present new potential energy surfaces for the interaction of NO(C2Π) 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.


Ershova, O. V., Klos, J., Besley, N. A., & Wright, T. G. (2015). Interaction of the NO 3 p ? (C2?) Rydberg state with RG (RG = Ne, Kr, and Xe): Potential energy surfaces and spectroscopy. Journal of Chemical Physics, 142(3), 034311.

Journal Article Type Article
Acceptance Date Dec 24, 2014
Online Publication Date Jan 21, 2015
Publication Date Jan 21, 2015
Deposit Date Jul 3, 2015
Publicly Available Date Jul 3, 2015
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 142
Issue 3
Article Number 034311
Pages 034311
Public URL
Publisher URL
Additional Information Copyright 2015 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

The following article appeared in The journal of chemical physics, v. 142, 034311 (2015) and may be found at


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