AB Initio study of methyl formimidate
β Scribed by H. Lumbroso; G.C. Pappalardo
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 381 KB
- Volume
- 43
- Category
- Article
- ISSN
- 0022-2860
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π SIMILAR VOLUMES
Ab initio calculations have been carried out on the molecules CH,NCX and CH,XCN (X=0, S and Se). It was found that these molecules all have a bent equilibrium structure. The relatively more rigid CH,XCN molecules can be sufficiently well described by small basis set Hartree-Fock calculations. The ac
HCuCO is studied using a large Gaussian basis set at the coupled cluster singles and doubles level of theory, including a perturbational estimate of the connected triples (CCSD( T) ). In contrast with C&O, HCuCO is linear. The Cu-CO bond in HCuCO is significantly stronger than in CuCO. These differe
An ab initio quantum chemical study of the geometric structure and stability of cyanoguanidine isomers was carried out at the Hartree-Fock and MΒ’ller-Plesset levels of theory. Two stable separable isomers ('cyanoimine' and 'cyanoamine') are found. This gives evidence in favour of the vibrational spe
Several geometries were considered for the most stable form of GaB,H,. Unlike arachnc-2-H,GaB,H, which is known to adopt the same geometry as the boron hydride B,Hro, the most stable geometry of GaB,H, has no counterpart in the boron hydrides. The geometry corresponds to a charge-transfer complex b