Premium
Applicability of multireference many‐body perturbation theory to the Ne 2 + molecule
Author(s) -
Mášik Jozef,
Urban Ján,
Mach Pavel,
Hubač Ivan
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)63:2<333::aid-qua5>3.0.co;2-x
Subject(s) - multireference configuration interaction , atomic physics , ab initio , excited state , valence (chemistry) , chemistry , dissociation (chemistry) , ground state , molecule , valence electron , electron , configuration interaction , physics , quantum mechanics
The ground state as well as some low‐lying excited states of the Ne 2 + molecule are 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 Å and chemical dissociation energy D 0 = 1.283 eV are in good agreement with experimental results. A comparison with other ab initio techniques is also provided. © 1997 John Wiley & Sons, Inc.