Ilya Dergachev

Thank you, Struan!

Good day, Struan. I'm sorry for bothering you again, but I don't fully understand this part: ""I ran the calculation again adding an extra set of conditions, (1200 K, 4.E+03 mbar) and I observed that the canonical rate coefficient for the trans -> cis reaction at 1200 K is 38.455 s-1, the rate coefficient at (1200 K, 4.E-03 mbar) is 3.80114 s-1 and at (1200 K, 4.E+03 mbar) is 38.4326. Cleary the last value, at the high pressure, is close to the high pressure limit."" You have three PT points: (1200...

Thank you, Struan.

Thank you, Sturan.

Thank you very much, Struan! I hate to bother you again, but I'm still exploring this example and have one more big question: How to modify the input file for the cis-trans but-2-ene example to get the high pressure limit classical RRKM rate constant without gas bath? I played with values of Lennard-Jones sigma and epsilon parameters for reactant and gas (He) and with pressure for the bath gas (He). Not even single digit in a rate constant for any T has changed even changing Pressure from 4.0e-03...

Thank you very much, Struan! I hate to bother you again, but I'm still exploring this example and have one more big question: How to modify the input file for the cis-trans but-2-ene example to get the high pressure limit classical RRKM rate constant without gas bath? I played with values of Lennard-Jones sigma and epsilon parameters for reactant and gas (He) and with pressure for the bath gas (He). Not even single digit in a rate constant for any T has changed even changing Pressure from 4.0e-03...

Good day, Sir or Madam. Could you, please, help we with the following issue?: I explore the cis-to-trans-But-2-ene example from examples directory (Mesmer-6.0, Windows). I found out that changing temperature for Boltzmann distribution in: <me:distributioncalcmethod xsi:type="me:Boltzmann"> <me:temperature>600.0</me:temperature> </me:distributioncalcmethod> does not change cis-to-trans and trans-to-cis canonical rate constants. Isn't it strange? Thank you! Ilya Dergachev