The HF, MP2, QCISD(T), G1, G2, and G2MP2 ab initio and twenty-two density functional theory (DFT) methods were used to perform the computational studies of the syn-and cis-diazene transformation into trans-diazene. In all calculations the Gaussian type 6-311 + G(2d,2p) basis set was used. The DFT co
Hydroformylation and Isomerization of Allene and Propyne: A Density Functional Theory Study
β Scribed by Chun-Fang Huo; Yong-Wang Li; Matthias Beller; Haijun Jiao
- Publisher
- John Wiley and Sons
- Year
- 2005
- Tongue
- English
- Weight
- 729 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0947-6539
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract A study of the electronic structure of the complete valence shell of allene (1,2βpropadiene) is reported. New highβresolution bindingβenergy spectra were measured in the energy regime 6β34.5 eV over a range of different target electron momenta, so that momentum distributions (MDs) could
The quantum state distributions of the C, radical from the UV multiphoton dissociation of allene and propyne in a pulsed molecular beam have been measured. The observed distributions for both molecules are identical and are much colder than a phase space model would predict, implying that direct dis