Interaction of the NO 3pπ (C 2Π) 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 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 s...

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Bibliographic Details
Published in:The Journal of chemical physics 2015-01, Vol.142 (3)
Main Authors: Ershova, Olga V, Kłos Jacek, Besley, Nicholas A, Wright, Timothy G
Format: Article
Language:English
Subjects:
ALLOCATIONS
ARGON
ATOM-MOLECULE COLLISIONS
ATOMIC AND MOLECULAR PHYSICS
COMPARATIVE EVALUATIONS
Electronic spectra
HARTREE-FOCK METHOD
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
NEON
NITRIC OXIDE
Perturbation methods
PERTURBATION THEORY
POTENTIAL ENERGY
ROTATIONAL STATES
RYDBERG STATES
Spectrum analysis
SURFACES
VIBRATIONAL STATES
WAVE FUNCTIONS
XENON
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4905563