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低硝酸盐离子N₂O₂^2-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 N₂O₂^2- and HONO

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【Author】 ZHANG Gang~1,KONG Zhi-guo~1,LI Xue-kui~1,REN Ai-min~1,FENG Ji-kang~(1,2)y, Institute of Theoretical Chemistry,Jilin University,Changchun 130023,China; 2.Department of Chemistry,Jilin University,Changchun 130023,China)

【机构】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；吉林长春130023；吉林长春130023吉林大学化学学院吉林长春130023；

【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.更多还原

【Abstract】 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.更多还原