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An ab initio multireference perturbation theory study on the manganese dimer.
- Source :
-
Journal of Chemical Physics . 6/28/2008, Vol. 128 Issue 24, p244317. 6p. 1 Chart, 4 Graphs. - Publication Year :
- 2008
-
Abstract
- The potential energy curves of the ground state and of some excited states of the manganese dimer have been calculated over a wide range of internuclear distances using the second order n-electron valence state perturbation theory applied to a complete active space self-consistent field reference wave function. The ground state of Mn2, for which also the third order NEVPT has been used, is calculated to be a singlet belonging to the Σg+ symmetry, characterized by a large equilibrium internuclear distance Re of 3.7–3.8 Å, by a low dissociation energy De of 0.07–0.08 eV, and by a small harmonic frequency ωe of 43 cm-1. The experimental evidence that Mn2 is a van der Waals molecule is thus confirmed. Among the excited states, 11Πu, which is usually indicated as the ground state by density functional theory studies, appears as a low-lying state with Re=2.50 Å, De=1.35 eV, and ωe=246 cm-1. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 128
- Issue :
- 24
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 32990832
- Full Text :
- https://doi.org/10.1063/1.2949100