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Journal of Chemical Physics / Volume 92 / Issue 4

J. Chem. Phys. 92, 2464 (1990); http://dx.doi.org/10.1063/1.457989 (5 pages)

Theoretical investigations of small multiply charged cations. III. NeN2+

Wolfram Koch1, Bowen Liu1, and Gernot Frenking2

1IBM Research Division, Almaden Research Center, 650 Harry Road, San Jose, California 95120
2Institut für Organische Chemie, Universität Marburg, Hans‐Meerweinstrasse, D‐3550 Marburg, West Germany

(Received 18 June 1989; accepted 19 September 1989)

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).]

KEYWORDS and PACS

Keywords

CONFIGURATION INTERACTION, POTENTIAL ENERGY SURFACES, DIATOMIC MOLECULES, NEON COMPLEXES, NITROGEN COMPLEXES, MULTICHARGED IONS, MOLECULAR IONS, DISSOCIATION ENERGY, CHEMICAL BONDS, ELECTRONIC STRUCTURE

PACS

  • 31.15.V-

    Electron correlation calculations for atoms, ions and molecules

  • 34.20.-b

    Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions

  • 33.15.Fm

    Bond strengths, dissociation energies

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.457989

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

For access to fully linked references, you need to log in.
    W. Koch and G. Frenking, J. Chem. Phys. 86, 5617 (1987JCPSA6000086000010005617000001).

    The discussion on bonding in dications presented here is based on Pauling's reasoning for the bonding interaction in He<sub>2</sub><sup>2+</sup>: L. Pauling, J. Chem. Phys. 1, 56 (1933JCPSA6000001000001000056000001).


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