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Applicability of multireference many-body perturbation theory to the Ne2+ molecule

✍ Scribed by Jozef Mášik; Ján Urban; Pavel Mach; Ivan Hubač

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
191 KB
Volume
63
Category
Article
ISSN
0020-7608

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✦ Synopsis

The ground state as well as some low-lying excited states of the Ne q molecule are 2 calculated by means of the third-order multireference many-body perturbation theory with the ''full'' eight-orbital valence space using DZP and polarized valence TZ basis sets. The problem encountered with a large number of valence electrons is avoided by a proper definition of the Fermi vacuum. The calculated equilibrium distance of 1.721 A and chemical dissociation energy D s 1.283 eV are in good agreement with experimental 0 results. A comparison with other ab initio techniques is also provided.

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