【摘 要】
：
A theoretical study for the degradation of acrylonitrile(CH2=CHCN)by reaction with chlorine atom has been carried out using quantum chemical methods.The B3L
【机 构】
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HubeiCollaborativeInnovationCenterforRareMetalChemistry,HubeiKeyLaboratoryofPollutantAnalysis&ReuseT
【出 处】
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2016年理论与高性能计算化学国际会议(International Conference on Theoretical
论文部分内容阅读
A theoretical study for the degradation of acrylonitrile(CH2=CHCN)by reaction with chlorine atom has been carried out using quantum chemical methods.The B3LYP/6-311++G(d,p),BHandHLYP/6-311++G(d,p),M05-2X/6-311++G(d,p),and MP2/6-311++G(d,p)methods were employed to obtain the initial geometries.Potential energy surfaces(PESs)for the reaction have been characterized at the MP2/6-311++G(d,p)level and improved single point energies of stationary points obtained in BMC-CCSD calculations.
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