ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.457989
