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A calculation on the geometry of CH+4

✍ Scribed by F.A. Grimm; J. Godoy

Publisher
Elsevier Science
Year
1970
Tongue
English
Weight
242 KB
Volume
6
Category
Article
ISSN
0009-2614

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✦ Synopsis

Received 9 June i9'iO c;v The geometry ofOCH+ as determined by open shell CNDO/2 calculations has Da symmetry with a CH bond length of 1.13 A an $ HCH angles of 94.8 and 146.4 degrees. The distortion energy ts 0.075 au (2.04 ev). A barrier to inversion through the planar D& configuration wan found to have a height of 0.80% eV (18.57 kcal/inole). These results are discussed in relation to the photo-electron spectrum of methane.

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The rotational spectra of five isotopomers of the dimer (CH,,HCl) and two isotopomers of the dimer (CH.,,HF) have been investigated by the pulsed-nozzle FT microwave technique. Detailed consideration of the spectroscopic constants allows the conclusion that the HQ complex has an effective Cr" geomet