The structure of the C2H2+4 dication
β Scribed by Ross H. Nobes; Ming Wah Wong; Leo Radom
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 321 KB
- Volume
- 136
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
High-level ab initio molecular-orbital calculations indicate that the only C2H4 2+ isomer likely to be observable in the gas phase is the perpendicular ethylene dication (1). Other C,H:+ isomers lie higher in energy with extremely small barriers for collapse to 1.
π SIMILAR VOLUMES
The ab initio electronic structure calculations at the MP2 and the Becke Ε½ . 3LYP density functional levels in conjunction with the 6-311qqG 2 df, 2 pd basis set were used for the determination of the structure, vibrational spectra, and dissociation 2q 2q Ε½ . energies of the XH and XH X s C, Si, Ge
The successive C-H bond dissociation energies of CH,, &Hz. C2H4, and H&O (ketene) are determined using large basis sets and a high level of correlation treatment. For CHI, C2H2, and C2H4 the computed values are in excellent agreement with experiment. Using our results we recommend 107.9 +2.0 and 96.