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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.

Authors

Olga V. Ershova

Jacek Klos

TIMOTHY WRIGHT TIM.WRIGHT@NOTTINGHAM.AC.UK
Professor of Physical and Theoretical Chemistry



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.

Journal Article Type Article
Publication Date Jan 21, 2015
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher AIP Publishing
Peer Reviewed Peer Reviewed
Volume 142
Issue 3
Article Number 034311
Pages 034311
APA6 Citation Kłos, J., 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
DOI https://doi.org/10.1063/1.4905563
Publisher URL http://scitation.aip.org/content/aip/journal/jcp/142/3/10.1063/1.4905563
Copyright Statement Copyright information regarding this work can be found at the following address: http://eprints.nottingh.../end_user_agreement.pdf
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.or...142/3/10.1063/1.4905563

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Copyright Statement
Copyright information regarding this work can be found at the following address: http://eprints.nottingham.ac.uk/end_user_agreement.pdf





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