低硝酸盐离子N_2O_2^(2-)和亚硝酸HONO的异构体及其异构化反应的量化研究  

Quantum chemistry study of rearrangement processes on the potential surfaces of the N_2O_2^(2-) and HONO

作　　者：张钢[1] 孔治国[1] 李学奎[1] 任爱民[1] 封继康[1] 

机构地区：[1]吉林大学理论化学研究所理论化学计算国家重点实验室,吉林长春130023

出　　处：《分子科学学报》2004年第4期19-23,共5页Journal of Molecular Science

基　　金：国家自然科学基金资助项目(20273023)

摘　　要：　采用Gaussian-98程序进行,在HF/6-31G(d),B3LYP/6-31G(d)和MP2/6-31G(d)水平下优化分子结构并寻找过渡态,对于MP2/6-31G(d)结果在QCISD(T,E4T),MP4/6-311+G(d,p),MP4/6-311+G(2df,p)水平下重新计算能级.并用内禀反应坐标(IRC)法研究了N2O22-和亚硝酸HONO的异构化反应机理.A series of ab initio calculations was undertaken at the HF,B3LYP and MP2 levels with the 6-31G(d) basis set ascertain the geometries and transition states.The single-point energy corrections are refined at the QCISD(T,E4T),MP4/6-311+G(d,p),and MP4/6-311+G(2df,p) levels on the basis of results obtained by MP2/6-31G(d) method.To test whether the obtained transition states connect the right reactants and pro- ducts,intrinsit reaction coordinate are carried out.

关 键 词：B3LYP 过渡态 异构化反应 能级 MP2 异构体 HF 并用 亚硝酸 分子结构 

分 类 号：O641[理学—物理化学]