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

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Abstract

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.

Item Type: Article
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
Schools/Departments: University of Nottingham UK Campus > Faculty of Science > School of Chemistry
Identification Number: https://doi.org/10.1063/1.4905563
Depositing User: WRIGHT, Professor T G
Date Deposited: 03 Jul 2015 12:21
Last Modified: 17 Sep 2016 11:35
URI: http://eprints.nottingham.ac.uk/id/eprint/28800

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