1. 黑龙江省科学院石油化学研究院
2. 哈尔滨理工大学化学与环境工程学院
Published:2011
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HUANG Xian-li, LI Yue, LIU Yang, et al. Mechanism Study of the Reaction NO+OClO by Means of Direct Dynamic Methods[J]. 2011, 16(6): 83-85.
DOI:
HUANG Xian-li, LI Yue, LIU Yang, et al. Mechanism Study of the Reaction NO+OClO by Means of Direct Dynamic Methods[J]. 2011, 16(6): 83-85. DOI:
采用直接动力学方法
对化学反应NO+OClO的反应微观机理进行了理论研究.在MP2/6-311+G(d
p)水平下优化得到了稳定点的几何构型
并进行了简谐振动频率分析.通过应用内禀反应坐标理论获得了反应的最小能量路径
能量信息的较高水平的矫正在MC-QCISD//MP2/6-311+G(d
p)水平下完成.通过采用改进正则变分过渡态理论
同时结合小曲率隧道效应等校正方法
计算了得到了NO+OClO反应的速率常数值(298~2 000 K温度范围)
理论计算得到的NO+OClO反应的速率常数值与实验数据符合得非常好. 更多还原
Theoretical investigations for the reaction NO+OClO are completed by means of direct dynamic methods.Geometries are optimized at the MP2/6-311+G(d
p) level
the harmonic vibration frequencies are calculated at the same level.By the intrinsic reaction coordinate theory
the minimum energy paths are obtained
and energetic informations are further refined by the MC-QCISD//MP2/6-311+G(d
p) method.Calculated rate constants of the reaction NO+OClO using improved canonical variational transition state th...
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