用环polymer分子动力学计算漫游反应H + MgH的速率系数
Rate coefficients of a roaming reaction H + MgH using the ring polymer molecular dynamics
摘要：
用环状聚合物分子动力学（RPMD）方法计算了H + MgH双通道漫游反应的热速率系数。两个反应通道，紧密和漫游，明确考虑。这是将RPMD方法应用于多通道反应的一次开拓性尝试。借助一种新开发的用于制备初始结构的优化插值方案和用于选择力常数的自适应方案，我们成功地获得了热速率系数。所得结果与变分过渡态理论（VTST）和量子动力学（QD）等理论方法的结果一致。特别是，RPMD的结果表现出负的温度依赖性，这是类似的VTST的结果，但不同的基态量子点计算。
英文摘要：
The ring-polymer molecular dynamics (RPMD) was used to calculate the thermal rate coefficients of the two-channel roaming reaction H + MgH. Both reaction channels, tight and roaming, are explicitly considered. This is a pioneering attempt of exerting RPMD method to multi-channel reactions. With the help of a newly developed optimization-interpolation protocol for preparing the initial structures and adaptive protocol for choosing the force constants, we have successfully obtained the thermal rate coefficients. The results are consistent with those from other theoretical methods, such as variational transition state theory (VTST) and quantum dynamics (QD). Especially, RPMD results exhibit negative temperature dependence, which is similar to results from VTST but different from ones from ground state QD calculations.
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