Theoretical investigations of small multiply charged cations. II. CNen+(1le;nle;4)

摘要

Extended MCSCF calculations of the CASSCF type have been performed for the energetically lowesthyphen;lying electronic states of CNe+, CNe2+, CNe3+, and CNe4+. Whereas the monohyphen; and tetracations exhibit essentially repulsive potential curves, the CNe2+dication is predicted to be a kinetically stable ion. The computed barrier to dissociation for theXthinsp;1Sgr;+state of CNe2+amounts to 1.62 eV, and for theathinsp;3Pgr; 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 itsXthinsp;2Sgr;+state. Bonding in these unusual cations is discussed and compared to known isoelectronic species.