Theoretical investigations of small multiply charged cations. II. CNen+ (1≤n≤4)
- 15 May 1987
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 86 (10) , 5617-5624
- https://doi.org/10.1063/1.452538
Abstract
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
This publication has 34 references indexed in Scilit:
- Combined experimental and ab initio molecular orbital studies on gaseous OHn2+ species (n = 1–4)International Journal of Mass Spectrometry and Ion Processes, 1985
- Triply charged ions of small moleculesInternational Journal of Mass Spectrometry and Ion Processes, 1984
- First observation of He22+: charge stripping of He2+using a double-focusing mass spectrometerJournal of Physics B: Atomic and Molecular Physics, 1984
- The externally contracted CI method applied to N2International Journal of Quantum Chemistry, 1983
- Large scale contracted MC–CI calculations on acetylene and its dissociation into two CH(2Π) radicalsThe Journal of Chemical Physics, 1981
- Accurate electronic energies ofPhysical Review A, 1977
- Molecular orbital theory of the electronic structure of molecules. 29. The interaction of molecular hydrogen with simple Lewis acidsJournal of the American Chemical Society, 1976
- Hartree-Fock Bound States for Molecule-Ions HeC" and HecThe Astrophysical Journal, 1974
- Salt chemistry of light noble gas compoundsJournal of the American Chemical Society, 1970
- The Normal State of the Helium Molecule-Ions He2+ and He2++The Journal of Chemical Physics, 1933