In:
The Journal of Chemical Physics, AIP Publishing, Vol. 92, No. 4 ( 1990-02-15), p. 2464-2468
Abstract:
First-order configuration-interaction calculations based on 4–6 σ, 1–2 π complete active space self-consistent-field reference wave functions are reported for the potential-energy curves of the 21 lowest-lying electronic states of NeN2+ which dissociate into (2P)Ne++(3P)N+ or (2P)Ne++(1D)N+. Using the same complete active space self-consistent-field SCF reference function, second-order configuration-interaction wave functions have been calculated for the X2Π ground state of NeN2+. At this level the potential minimum lies 4.57 eV above the (3P)N++(2P)Ne+ dissociation limit and there is a barrier to dissociation of 0.94 eV. All other states of NeN2+ are either repulsive, or exhibit a flat potential curve at some closer interatomic distance. In addition, the X 3Σ− ground-state potential-energy curve of single charged NeN+ was computed at the complete active space SCF + second-order configuration-interaction level. The dissociation energy is predicted as De =0.47 eV at re =3.30 a0. Bonding in NeN2+ and NeN+ is discussed in terms of donor–acceptor interactions between Ne and N2+ or N+, respectively. [For paper II of this series see W. Koch and G. Frenking, J. Chem. Phys. 86, 5617 (1987).]
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
1990
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
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