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Non-empirical LCAO MO SCF studies on CH5+

✍ Scribed by James L. Gole

Publisher: Elsevier Science
Year: 1969
Tongue: English
Weight: 154 KB
Volume: 3
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(69)85113-4

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✦ Synopsis

Non-empirical LCAO MO SCF studies on CH: indicate that the C, geometry is notab& iess stable than the Dgh or C+v configurations. CKDO/2 calculations using the original Pople parameters also indicate that the D3h and Cg,, configurations are more stable than the Cs geometry. In contrast to this the parameters OF Wiberg used in the article of Gamba et al. in this journal indicate that the C, geometry is slightly more stable than the D3h or Qv geometries. suggesting that the CNDO/2 calculations are sensitive to the parameterization used. Further investigation is needed to determine which of the two configurations, D3h or C!.av, is the most stable and whether or not one of these configurations represents the ground state geometry of CH& Recently. Gamba. Morosi and Simonetta [l] reported CNDO,iZ [2.3 ] calculations for CHf_ These authors found that the C, geometry

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