Adsorption of the Butene Isomers in Faujasite: A Combined ab-Initio Theoretical and Experimental Study
β Scribed by Tielens, Frederik; Denayer, Joeri F. M.; Daems, Inge; Baron, Gino V.; Mortier, Wilfried J.; Geerlings, Paul
- Book ID
- 126087173
- Publisher
- American Chemical Society
- Year
- 2003
- Tongue
- English
- Weight
- 129 KB
- Volume
- 107
- Category
- Article
- ISSN
- 0022-3654
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π SIMILAR VOLUMES
The conformational potential energy surface as a function of the two internal torsion angles in C-nitrosomethanol has been obtained using the semiempirical AM1 method. Optimized geometries are reported for the local minima on this surface and also for the corresponding points on the HF/6-31G, 6-31G\
## AbSbCt Collision experiments are reported for the generation and characterization of the neutral and cationic SisO, molecule. In addition to the experimental character&ion of Si202, high-level ab initio calculations ( CCSD (T ) /PVTZ//MP2/6-3 11 G (df ) ) have been performed in order to support
We report a conformatronal study of 2 ,2'-blpyrimxhne by theoretical ab metro and semr-empmcal methods and by proton magnetrc resonance of a solutron III a thermotroprc phase. A careful theoretxal analysis of the chorce of torsIonal varlable m this kind of study IS performed. The expenmental results