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

Journal Article · Wed Jan 21 00:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4905563· OSTI ID:22416018

Ershova, Olga V.; Kłos, Jacek ^[1]

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1. Department of Chemistry and Biochemistry, University of Maryland, College Park, Maryland 20742-2021 (United States)

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.

• OSTI ID: 22416018
• Journal Information: Journal of Chemical Physics, Vol. 142, Issue 3; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

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