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采用Gaussian 98从头算程序包,从理论上对反应CH3CN+OH→CH2CN+H2O的动力学进行了研究.反应物、产物和过渡态的几何优化分别在UMP2/6-311+G(d,p)和UB3LYP/6-311+G(d,p)水平下进行.用MP4(SDTQ)/6-311+G(d,p)和CCSD(T)/6-311G(3df,2p)方法对UMP2/6-311+G(d,p)优化的反应物、产物和过渡态进行了单点能校正,并计算出了反应在3002 100 K温度范围的速率常数和谐振频率.
Abstract：The Gaussian 98 ab initio calculation package is used to study the dynamics of reaction CH3CN+OH→CH2CN+H2O.Geometry optimizations of reactants,products and transition state are preformed at the UMP2/6-311+G(d,p)and UB3LYP/6-311+G(d,p) levels.To obtain more reliable energies,MP4(SDTQ) /6-311+G(d,p)and CCSD(T)/6-311G(3df,2p) single-point energy calculations are performed at the stable structures optimized by the UMP2 method.The rate constants in the temperature range 300～2 100 K and the harmonic frequencies are calculated.
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基本信息:
中图分类号:O643.12
引用信息:
[1]汪晓敏,唐明生,王林江.反应CH_3CN+OH→CH_2CN+H_2O的动力学[J].郑州大学学报(理学版),2008,40(04):74-77.
基金信息:
国家自然科学基金资助项目,编号20272054
2008-12-15
2008-12-15