ref="cyclopropene" me:population="1.0" <me:molecule /> </me:InitialPopulation> me:modelParameters The tree structure for includes the following elements: me:modelParameters includes a specification of the grain size to be used in partitioning me:grainSize the system phase space. It has an associated value and associated units. The units available are identical to those given in Table 2 for specification of ZPE. For a convergent solution of the ME utilizing the exponential down model, the grain size should be smaller than the, the average energy transferred in a deactivating collision, values of any of the molecules. modelled specifies the energy range to be spanned by the me:energyAboveTheTopHill grains, where the units are The value of this parameter sets up a model wherein kT. the energy grains span a region possessing of energy in excess of the highest x kT energy stationary point. In general, the maximum grain energy in the ME should be at least 20 above the highest energy molecular configuration, including reactants. kT However, if the maximum grain energy is too large, then numerical errors may result given that the probability for activating collisions is so small as to exceed machine precision. The value can be set automatically me:energyAboveTheTopHill using the keyword which is described in me:automaticallySetMaxEne section 7.3.5. applies if more than one has been specified me:maxTemperature me:PTpair in If is not specified, then each ME me:conditions. me:maxTemperature run at a particular will use the me:PTpair me:energyAboveTheTopHill value to determine the maximum grain energy i.e., the maximum grain energy will – be different at different temperatures. Using makes the me:maxTemperature maximum grain energy at each identical, choosing the maximum grain me:PTpair energy to be above the highest energy stationary point, where is equal to the x kT T value set in regardless of the temperature specified in the me:maxTemperature me:PTpair.
<me:molecule ref="cyclopropene" me:population="1.0" /> </me:InitialPopulation> me:modelParameters The tree structure for me:modelParameters includes the following elements: me:grainSize includes a specification of the grain size to be used in partitioning the system phase space. It has an associated value and associated units. The units available are identical to those given in Table 2 for specification of ZPE. For a convergent solution of the ME utilizing the exponential down model, the grain size should be smaller than the, the average energy transferred in a deactivating collision, values of any of the modelled molecules. me:energyAboveTheTopHill specifies the energy range to be spanned by the grains, where the units are kT. The value of this parameter sets up a model wherein the energy grains span a region possessing x kT of energy in excess of the highest energy stationary point. In general, the maximum grain energy in the ME should be at least 20 kT above the highest energy molecular configuration, including reactants. However, if the maximum grain energy is too large, then numerical errors may result given that the probability for activating collisions is so small as to exceed machine precision. The me:energyAboveTheTopHill value can be set automatically using the me:automaticallySetMaxEne keyword which is described in section 7.3.5. me:maxTemperature applies if more than one me:PTpair has been specified in me:conditions. If me:maxTemperature is not specified, then each ME run at a particular me:PTpair will use the me:energyAboveTheTopHill value to determine the maximum grain energy – i.e., the maximum grain energy will be different at different temperatures. Using me:maxTemperature makes the maximum grain energy at each me:PTpair identical, choosing the maximum grain energy to be x kT above the highest energy stationary point, where T is equal to the value set in me:maxTemperature regardless of the temperature specified in the me:PTpair.
MESMER_manual.docx