A theoretical study on the internal rotation and hyperfine structures of the ethyl radical (CH3-CH2)
β Scribed by H.U. Suter; Tae-Kyu Ha
- Book ID
- 107942605
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 767 KB
- Volume
- 154
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
The energy decomposition analysis of Morokuma and Kitaura-Morokuma is used to clucidatc the origin of the rotational barrier. The barrier of ethane, defined as the difference between the methyl radical-methyl radical interaction energy in a staggered and an eclipsed conformation, is found to be domi
The structures ofcthylidcne and propylidene in their lowest singlet states :ue considered using INDO lnd MIND 112 calculations. Using a gadicnt optimization method, it is found that R!INDO/Z predicts no encrg minimu.n f-or singlet ethylidenc, while INDO predicts non-&ssic4 bridged structures for the
Ab initio calculations at the [QCISD(T)/6-31 +G(Zdf, p)]//MP2/6-31G(d) level have been applied to CH$CH200, a radical which is thought to be important in the atmospheric oxidation of dimethylsulfide. The geometries of CH3SCH200 and the related CI-ISSCH20 radical are similar to other organic radicals