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
E
0
、焓
H
和吉布斯自由能
G
a, b
Species
E
0
/(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