ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.452538
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