The ethylene radical cation: Twisted or planar? |
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| Authors: | Nicholas C. Handy Ross H. Nobes Hans-Joachim Werner |
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| Affiliation: | University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, UK |
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| Abstract: | Ab initio molecular-orbital calculations are used to examine the structure of the ethylene radical cation. The results point to a twisted equilibrium geometry, in agreement with experiment. Very large basis sets and highly correlated wavefunctions are necessary to describe even qualitatively the torsional potential function of this ion. |
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