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  5. MCSCF and VTST studies of reaction CH + H<sub>2</sub>→CH<sub>3</sub>

MCSCF and VTST studies of reaction CH + H<sub>2</sub>→CH<sub>3</sub>

来源 :中国科学：化学英文版 | 被引量 : 0次 | 上传用户：yf_kyo
【摘 要】
：
The reaction path of CH+H2→CH3 is traced with Fukui’s IRC theory and MCSCF/6-31G method. On this basis. the dynamical properties along the reaction path and v
【作 者】
：
马思渝 刘若庄 
【机 构】
：
DepartmentofChemistry.BeijingNormalUniversity,Beijing100875,China,China
【出 处】
：
中国科学：化学英文版
【发表日期】
：
1996年6期
【关键词】
：
CH radical REACTION dynamics VARIATIONAL transition state CURVATURE effect. CH r 
【基金项目】
：
Project supported by the National Natural Science Foundation of China
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The reaction path of CH+H2→CH3 is traced with Fukui’s IRC theory and MCSCF/6-31G method. On this basis. the dynamical properties along the reaction path and variational transition state theory, (VTST. including CVT, ICVT,μVT and US methods) rate constants
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