𝔖 Bobbio Scriptorium
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The ethylene radical cation: Twisted or planar?

✍ Scribed by Nicholas C. Handy; Ross H. Nobes; Hans-Joachim Werner

Book ID
103029142
Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
457 KB
Volume
110
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio molecular-orbital calculations are used to examine the structure of the ethylene radiul ation. 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.

πŸ“œ SIMILAR VOLUMES

The hyperfine structure in the ethylene
The hyperfine structure in the ethylene radical cation: An accurate CI study
✍ Sten Lunell; Ming-Bao Huang πŸ“‚ Article πŸ“… 1990 πŸ› Elsevier Science 🌐 English βš– 511 KB

The hyperfine structure in the ethylene radical cation, including isotropic and anisotropic coupling constants for H and W, has been computed from accurate CI wavefunctions calculated at the experimental geometry. The isotropic hypexfine coupling constant for the protons is obtained as -4.5 G and fo