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

We present new potential energy surfaces for the interaction of NO(C {sup 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.
Authors:
; ;  [1] ;  [2]
  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 (United States)
Publication Date:
OSTI Identifier:
22416018
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 3; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ALLOCATIONS; ARGON; ATOM-MOLECULE COLLISIONS; COMPARATIVE EVALUATIONS; HARTREE-FOCK METHOD; NEON; NITRIC OXIDE; PERTURBATION THEORY; POTENTIAL ENERGY; ROTATIONAL STATES; RYDBERG STATES; SURFACES; VIBRATIONAL STATES; WAVE FUNCTIONS; XENON