摘要 : Abstract The rate coefficients of ethynyl radical reaction with n‐butane were computed for the first time using the canonical variational transition state theory (CVT) between 150 and 5000?K. The structures and frequencies of all... 展开 Abstract The rate coefficients of ethynyl radical reaction with n‐butane were computed for the first time using the canonical variational transition state theory (CVT) between 150 and 5000?K. The structures and frequencies of all the stationary points are computed at the M06‐2X/6‐31+G(d,p) level of theory. The potential energy surface scanned shows that two rotamers exist for n‐butane. Three different transition states were identified for each rotamers. The rate coefficients obtained over the temperature range of 150–500?K using the M06‐2X/6‐31+G(d,p) theory were used to derive the Arrhenius expression: k(T)?=?1.35?×?10?17?T2.0 exp[1326/T] cm3?molecule?1?s?1. It is shown that the H‐abstraction from –CH2– group of n‐butane is the dominant reaction channel over the complete temperature range. 收起