HCN与HNC异构化反应活化能的量化计算实验
许秀芳

Quantum Chemistry Calculation Experiment on Activation Energy for Isomerization of HCN and HNC
Xiufang Xu
表5 B3LYP/6-311+G(d, p)方法计算出的反应物(HCN)、过渡态(TS)和产物(HNC)的电子能E0、焓H和吉布斯自由能G a, b
Species E0/(kJ·mol-1) H/(kJ·mol-1) G/(kJ·mol-1)
HCN -245321.81032 -245312.66570 -245372.64525
TS -245136.11395 -245126.19744 -245191.24683
HNC -245263.27479 -245253.40291 -245314.42741