Sc + and N 2 O Density functional theory (DFT) Reaction mechanism Minimum energy crossing point (MECP) Spin-orbit coupling (SOC) a b s t r a c t The mechanism of spin-forbidden reaction of N 2 O (X 1 P ) with Sc + has been systematically explored via density functional calculations in order to inve
DFT Study of N2O Activation with La+, Hf+, Ta+ and W+ in the Gas Phase
β Scribed by Jianhui Zhang; Yongcheng Wang; Yanli Leng; Fengxian Li
- Publisher
- John Wiley and Sons
- Year
- 2010
- Tongue
- English
- Weight
- 257 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0256-7660
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