摘要
本文用从头算方法,在RHF/3—21G分子轨道从头算法的水平上,得到了重排反应F—C=C—F→F_2C=C:的内禀反应坐标(IRC).沿着IRC,计算了体系各简正模所对应的频率(ω)以及沿IRC运动与垂直于IRC运动的简正模之间的耦合常数(B_(K、F);根据传统过渡态理论、变分过渡态理论及相应的隧道效应校正,计算了本重排反应的反应速率常数.
In this paper, the intrinsic reaction coordinate (IRC) of the F shift rearrangement reactin F-C≡C-F→F2 C = C : has been traced at the SCF / 3-21G level. Along the IRC, the vibrational frequencies of normal modes and the coupling constants (BK,F) between the IRC and other normal modes which are orthogonal to the IRC have been calculated. The reaction rate constants have been calculated according to conventional transition state theory, variational transition state theory and tunneling corrections respectively.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1995年第7期661-664,共4页
Acta Chimica Sinica
基金
国家科委专项资助项目.
