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Journal of Chemical Physics / Volume 86 / Issue 10

J. Chem. Phys. 86, 5617 (1987); http://dx.doi.org/10.1063/1.452538 (8 pages)

Theoretical investigations of small multiply charged cations. II. CNen+ (1≤n≤4)

Wolfram Koch1 and Gernot Frenking2

1Institute für Organische Chemie, Technische Universität Berlin, Strasse des 17. Juni 135, D‐1000 Berlin 12, West Germany
2Molecular Research Institute, Palo Alto, California 94304

(Received 21 October 1986; accepted 22 January 1987)

Extended MCSCF calculations of the CASSCF type have been performed for the energetically lowest‐lying electronic states of CNe+, CNe2+, CNe3+, and CNe4+. Whereas the mono‐ and tetracations exhibit essentially repulsive potential curves, the CNe2+ dication is predicted to be a kinetically stable ion. The computed barrier to dissociation for the X 1Σ+ state of CNe2+ amounts to 1.62 eV, and for the a 3Π state a potential well of 0.80 eV depth is calculated. The CNe2+ dication is therefore predicted to be experimentally observable in the gas phase. Also the CNe3+ trication is calculated to exhibit a small minimum in its X 2Σ+ state. Bonding in these unusual cations is discussed and compared to known isoelectronic species.

KEYWORDS and PACS

Keywords

DIMERS, CARBON, NEON, MOLECULAR IONS, MULTICHARGED IONS, ELECTRONIC STRUCTURE, SELF−CONSISTENT FIELD, POTENTIAL ENERGY SURFACES, STABILITY

PACS

  • 31.15.A-

    Ab initio calculations

  • 31.15.V-

    Electron correlation calculations for atoms, ions and molecules

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.452538

PUBLICATION DATA

ISSN

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

For access to fully linked references, you need to log in.
    W. Koch, G. Frenking, and C. C. Chang, J. Chem. Phys. 84, 2703 (1986JCPSA6000084000005002703000001).

    H. Yogisawa, H. Sato, and T. Watanabe, Phys. Rev. A 16, 1352 (1977).

    L. Pauling, J. Chem. Phys. 1, 56 (1933JCPSA6000001000001000056000001).

    P. E. M. Siegbahn, J. Almlöf, A. Heiberg, and B. O. Roos, J. Chem. Phys. 74, 2384 (1981JCPSA6000074000004002384000001).

    (a) S. Huzinaga, J. Chem. Phys. 42, 1293 (1965JCPSA6000042000004001293000001)
    (b) T. H. Dunning, ibid. 55, 716 (1971JCPSA6000055000002000716000001).

    P. L. Moore, J. C. Browne, and F. A. Matsen, J. Chem. Phys. 43, 903 (1965JCPSA6000043000003000903000001).


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