科研之友
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摘要
We present a new definition of the transition state for chemical reactions, named the chi(1) separatrix. In contrast to previous transition state definitions which depend on the choice of reaction coordinates, the chi(1) separatrix is defined by choosing a time scale for observation and is connected to exact rate constants in the high friction limit. We demonstrate that this separatrix appears in the isomerization of alanine dipeptide as a stationary population in quasi-equilibrium, without assuming a particular coordinate system or reactant and product surfaces.
- 出版日期2011-7-28
