Theoretical investigation on mechanism of dissociation of furan
β Scribed by Wenlin Feng; Yan Wang; Shaowen Zhang; Hongwei Xi; Xianyong Pang
- Book ID
- 105640848
- Publisher
- Springer
- Year
- 1997
- Tongue
- English
- Weight
- 242 KB
- Volume
- 42
- Category
- Article
- ISSN
- 1001-6538
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π SIMILAR VOLUMES
Density functional theory and high-level ab initio calculations were carried out to investigate three unimolecular decomposition channels of furan. All equilibrium and transition state structures along the proposed decomposition channels are fully optimized by B3LYPr6-31G\*\* and characterized at th
The dissociation potential energy surfaces of ground-state bridged disilyne ('A,), the S&Ha global minimum, is investigated using the state-averaged multi-conf~uration self-consistent field (SA-MCSCF) method. The dissociation energy of bridged disilyne into Si2( '4) +H2('El ) is predicted to be 42 k