- 作者: 蘇明德 ; 儲三陽
- 作者服務機構: 清華大學化學系
- 中文摘要: The density functional calculation with B3LYP/LANL2DZ method showed that the singlet-triplet splitting (.DELTA.E/sub st/ = E/sub triplet/- E/sub singlet/) of 16-electron CpML (M = Rh, Ir; L = CH/sub 2/, CO, SH/sub 2/, PH/sub 3/) correlates well with the activation barrier for its oxidative addition reaction into methane. A qualitative model of the configuration mixing has been used to interpret the correlation.
- 英文摘要: --
- 中文關鍵字: Density Functional Theory; Oxidative Addition; Singlet-Triplet Spliting; Energy Gap; Activation Energy
- 英文關鍵字: 密度函數理論;氧化加成;單態-三重態分離;能量差;活化能