A dual-level ab initio and hybrid densit
β
Yue Zhang; Shaowen Zhang; Qian Shu Li
π
Article
π
2003
π
John Wiley and Sons
π
English
β 127 KB
## Abstract We present a direct __ab initio__ and hybrid density functional theory dynamics study of the thermal rate constants of the unimolecular decomposition reaction of C~2~H~5~O β CH~2~O + CH~3~ at a highβpressure limit. MPW1K/6β31+G(d,p), MP2/6β31+G(d,p), and MP2(full)/6β31G(d) methods were