- 作者: 方維海
- 作者服務機構: Department of Chemistry, Beijing Normal University, Beijing 100875, P.R. China
- 中文摘要: The potential energy surfaces for N-methlyformamide(HCONHCH3) dissociation into HCO + NHCH3 and CONHCH3 + H in the ground and lowest triplet states have been characterized with DFT, MP2 and CASSCF methods with the cc-pVDZ basis set, while the S1 potential energy surfaces for the dissociation reactions were determined by the CASSCF/cc-pVDZ optimizations followed by MRSDCI single-point calculations. The mechanism of the HCONHCH3 photodissociation has been elucidated on the basis of the computed potential energy surfaces and surface crossing points.
- 英文摘要: --
- 中文關鍵字: N-methlyformamide; Photolysis; Ab initio calculation.
- 英文關鍵字: --