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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

Abstract

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

Citation Formats

Ershova, Olga V., Besley, Nicholas A., E-mail: Nick.Besley@nottingham.ac.uk, Wright, Timothy G., E-mail: Tim.Wright@nottingham.ac.uk, and Kłos, Jacek, E-mail: JKlos@umd.edu. Interaction of the NO 3pπ (C {sup 2}Π) Rydberg state with RG (RG = Ne, Kr, and Xe): Potential energy surfaces and spectroscopy. United States: N. p., 2015. Web. doi:10.1063/1.4905563.
Ershova, Olga V., Besley, Nicholas A., E-mail: Nick.Besley@nottingham.ac.uk, Wright, Timothy G., E-mail: Tim.Wright@nottingham.ac.uk, & Kłos, Jacek, E-mail: JKlos@umd.edu. Interaction of the NO 3pπ (C {sup 2}Π) Rydberg state with RG (RG = Ne, Kr, and Xe): Potential energy surfaces and spectroscopy. United States. doi:10.1063/1.4905563.
Ershova, Olga V., Besley, Nicholas A., E-mail: Nick.Besley@nottingham.ac.uk, Wright, Timothy G., E-mail: Tim.Wright@nottingham.ac.uk, and Kłos, Jacek, E-mail: JKlos@umd.edu. Wed . "Interaction of the NO 3pπ (C {sup 2}Π) Rydberg state with RG (RG = Ne, Kr, and Xe): Potential energy surfaces and spectroscopy". United States. doi:10.1063/1.4905563.
@article{osti_22416018,
title = {Interaction of the NO 3pπ (C {sup 2}Π) Rydberg state with RG (RG = Ne, Kr, and Xe): Potential energy surfaces and spectroscopy},
author = {Ershova, Olga V. and Besley, Nicholas A., E-mail: Nick.Besley@nottingham.ac.uk and Wright, Timothy G., E-mail: Tim.Wright@nottingham.ac.uk and Kłos, Jacek, E-mail: JKlos@umd.edu},
abstractNote = {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.},
doi = {10.1063/1.4905563},
journal = {Journal of Chemical Physics},
number = 3,
volume = 142,
place = {United States},
year = {Wed Jan 21 00:00:00 EST 2015},
month = {Wed Jan 21 00:00:00 EST 2015}
}