摘要
The geometries of the reactants, transition states, intermediates and products for the titled reactions are optimized with CAS(17,13)/cc pVDZ, CAS(9,7)+1+2/cc pVDZ and CAS(9,7)+1+2/cc pVTZ. All stationary points are characterized with vibrational analysis, and the rate constants for the titled reaction are computed with transition state theory. The obtained values are in good agreement with the experimental ones.
The geometries of the reactants, transition states, intermediates and products for the titled reactions are optimized with CAS(17,13)/cc pVDZ, CAS(9,7)+1+2/cc pVDZ and CAS(9,7)+1+2/cc pVTZ. All stationary points are characterized with vibrational analysis, and the rate constants for the titled reaction are computed with transition state theory. The obtained values are in good agreement with the experimental ones.
出处
《北京师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2003年第2期235-237,共3页
Journal of Beijing Normal University(Natural Science)
基金
国家自然科学基金资助项目 (2 0 0 73 0 0 6)
