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Medientyp: E-Artikel Titel: Potential energy surface and ro‐vibrational energies of Ne in the ground electronic state Beteiligte: Šindelka, Milan; Špirko, Vladimír; Urban, Jan; Mach, Pavel; Leszczynski, Jerzy Erschienen: Wiley, 2002 Erschienen in: International Journal of Quantum Chemistry Sprache: Englisch DOI: 10.1002/qua.10329 ISSN: 0020-7608; 1097-461X Schlagwörter: Physical and Theoretical Chemistry ; Condensed Matter Physics ; Atomic and Molecular Physics, and Optics Entstehung: Anmerkungen: Beschreibung: <jats:title>Abstract</jats:title><jats:p>A global potential energy surface of Ne<jats:inline-graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="graphic/tex2gif-stack-3.gif" xlink:title="urn:x-wiley:00207608:media:QUA10329:tex2gif-stack-3" /> in its ground electronic state is evaluated using a Rayleigh–Schrödinger version of the third‐order multireference many‐body perturbation theory (MR‐MBPT) in a complete model space. The ab initio data are fitted quantitatively to a model potential energy function expressed in the Jacobi coordinates, and the fitted function is used to evaluate the ro‐vibrational energies of Ne<jats:inline-graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="graphic/tex2gif-stack-4.gif" xlink:title="urn:x-wiley:00207608:media:QUA10329:tex2gif-stack-4" /> using the (<jats:italic>bond length–bond angle</jats:italic>) Sutcliffe–Tennyson (ST) and (<jats:italic>hyperspherical</jats:italic>) Yamashita–Morokuma–Leforestier (YML) approaches. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002</jats:p>