The reaction mechanism of the Zr atom with CH 3 CHO has been investigated with a DFT approach. All the stationary points are determined at the UB3LYP/ECP/6-311++G ΓΓ level of the theory. Both ground and excited state potential energy surfaces are investigated in detail. The present results show that
Reaction of CH3CHO with Y+: A density functional theoretical study
β Scribed by Wang, Chuan-Feng; Dai, Guo-Liang
- Book ID
- 125393648
- Publisher
- International Academic Publishing Co (Nauka/Interperiodica)
- Year
- 2014
- Tongue
- English
- Weight
- 637 KB
- Volume
- 88
- Category
- Article
- ISSN
- 0036-0244
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