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Theoretical investigations of the low-lying electronic states of the HeC2+ dication

✍ Scribed by Wolfram Koch; Gernot Frenking; Brian T. Luke

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 523 KB
Volume: 139
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80168-9

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✦ Synopsis

Extended MC SCF computations of the CAS SCF type have been performed on four energetically low-lying electronic states of Her?+ dications. The X 'Z + ground state is predicted to be thermodynamically stable by 0.72 eV, while the a 'II and A 'II excited states represent metastable species with barrier heights of 2.19 and 0.20 eV, respectively. The b 'Z + state exhibits merely a very shallow potential dip with a well depth of only 0.06 eV. The HeC*+ dication is therefore predicted to be experimentally observable in the gas phase. Bonding in these unusual dications is discussed and compared to the isoelectronic CH+ cation.

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