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2019年8月16日 · 基于sob老师基于过渡态理论计算反应速率常数的Excel表格的启发，我也简单写了一个计算TST速率常数的小工具。 支持了一些其它的单位，公式借用了sob老师Excel表格的公式（ ...,计算化学公社.

qtst是基于c++开发的量子过渡态理论动力学计算软件，使用c++11标准，支持量子隧穿效应透射系数计算，单分子反应动力学计算，双分子反应动力学计算。

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2014年8月4日 · The key step in deriving a QTST is alignment of the flux and side dividing surfaces in path-integral space to obtain a quantum flux-side time-correlation function with a non-zero t → 0+ limit. We then prove that this produces the exact quantum rate in the absence of recrossing by the exact quantum dynamics, fulfilling the requirements of a QTST.

2001年6月15日 · Two formulations of quantum transition state theory (QTST) for dissipative systems, based on the symmetrized and Kubo form of the thermal flux operator are presented. Numerical results for a symmetric double well potential are compared with the numerically exact results of Topaler and Makri [J. Chem. Phys. 101 (1994) 7500] and with centroid ...

2015年10月31日 · Hele and Althorpe (HA) [J. Chem. Phys. 138, 084108 (2013)] recently suggested that a true QTST can be defined as the exact t=0+ limit of a certain kind of quantum flux-side time correlation function and that it is equivalent …

第一个在参考水平线以上的QRS 波成份称为R 波；R 波之前向下的波称为Q 波；S 波是继R 波之后第一个向下的波；R'波是继S 波之后向上的波；如R' 波后又发生一个向下的波称为S' 波；依次类推R''、S'' 波等。 如QRS 波群只有向下的波，则称为QS 波。 QRS 波结束点称为J 点或“ST 连接点”。 当J 点偏离参考水平线时，QRS波终末成份的定义见图1。 晓心电资讯. 图1 J点偏离参考水平时QRS波终末成份的确定a、b 显示QRS 终末部描迹线虽越过参考水平线，但未发生转折；朱晓 …

Only one known QTST produces positive-definite quantum statistics and this is identical to RPMD-TST [3]. QTST (⌘ RPMD-TST) gives the exact quantum rate in the absence of recrossing [2]. Council and Trinity College, Cambridge.