An ab initio MO study of allene episulfide, cyclopropanethione and thioxyallyl
β Scribed by Osamu Kikuchi; Hiroshi Nagata; Kenji Morihashi
- Book ID
- 119116251
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 439 KB
- Volume
- 124
- Category
- Article
- ISSN
- 0166-1280
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π SIMILAR VOLUMES
Butalene as a structural isomer of pbenxyne has been studied by using an ab initio GVB wavefunction. The geometry of butalene, which is shown to be almost rectangular, is first optimized as a local minimum on the energy surface at the ab initio level. However, the energy barrier of conversion to p-b
The bond Zen#hs and angles obtained by means of a 4-31G basis agee aith electron diffraction ddtd\_ The calculated Si-0-Si bending potenti& shoning a minimum for the linear xrangement. is discussed \\ith regard to avadsble experimental information. Calcutated dipole moments and ionization potenti&