Interaction of the NO 3 p π (C2Π) 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.

Abstract

© 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.

Citation

Ershova, O. V., Klos, J., Besley, N. A., & Wright, T. G. (2015). Interaction of the NO 3 p π (C2Π) Rydberg state with RG (RG = Ne, Kr, and Xe): Potential energy surfaces and spectroscopy. Journal of Chemical Physics, 142(3), 034311. https://doi.org/10.1063/1.4905563

• 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
• DOI: https://doi.org/10.1063/1.4905563
• Public URL: https://nottingham-repository.worktribe.com/output/742885
• Publisher URL: http://scitation.aip.org/content/aip/journal/jcp/142/3/10.1063/1.4905563
• 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 http://scitation.aip.org/content/aip/journal/jcp/142/3/10.1063/1.4905563