Interaction of the NO 3pπ (C (2)Π) Rydberg state with RG (RG = Ne, Kr, and Xe): potential energy surfaces and spectroscopy

Olga V Ershova; Jacek Kłos; Nicholas A Besley; Timothy G Wright

doi:10.1063/1.4905563

Interaction of the NO 3pπ (C (2)Π) Rydberg state with RG (RG = Ne, Kr, and Xe): potential energy surfaces and spectroscopy

J Chem Phys. 2015 Jan 21;142(3):034311. doi: 10.1063/1.4905563.

Authors

Olga V Ershova¹, Jacek Kłos², Nicholas A Besley¹, Timothy G Wright¹

Affiliations

¹ School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom.
² Department of Chemistry and Biochemistry, University of Maryland, College Park, Maryland 20742-2021, USA.

PMID: 25612713
DOI: 10.1063/1.4905563

Abstract

We present new potential energy surfaces for the interaction of NO(C (2)Π) 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.