Variational optimizations in the Rice–Ramsperger–Kassel–Marcus theory calculations for unimolecular dissociations with no reverse barrier
SJ Klippenstein - The Journal of chemical physics, 1992 - pubs.aip.org
A method is described for variationally optimizing not only the value of the reaction
coordinate but also its definition in transition state theory calculations for reactions without a
barrier. In this method the reaction coordinate is assumed to be described by the distance
from a point fixed in one of the fragments to another point fixed in the other fragment. For
linear fragments the fixed points are chosen along the fragment axes whereas for nonlinear
fragments each fixed point may be chosen anywhere within a three‐dimensional fragment …
coordinate but also its definition in transition state theory calculations for reactions without a
barrier. In this method the reaction coordinate is assumed to be described by the distance
from a point fixed in one of the fragments to another point fixed in the other fragment. For
linear fragments the fixed points are chosen along the fragment axes whereas for nonlinear
fragments each fixed point may be chosen anywhere within a three‐dimensional fragment …
以上显示的是最相近的搜索结果。 查看全部搜索结果