SAIKAT SADHUKHAN

Thank You for your time. I am attaching a file for your convenience. I am also attaching a schematic diagram of the problem I have discussed above. Here I want to make R1 as well as comp1 vibrationally excited so that it has sufficient energy over the TS. Can you suggest a way to model this type of reaction in MESMER? Additionally, I would like to know if the following keywords may come in handy in this case. 1. electronicExcitation 2. Excitation 3. EnergyExcess

Thank You for your time. I am attaching a file for your convenience. I am also attaching a schematic diagram of the problem I have discussed above. Here I want to make R1 as well as comp1 vibrationally excited so that it has sufficient energy over the TS. Can you suggest a way to model this type of reaction in MESMER? Additionally, I would like to know if the following keywords may come in handy in this case. 1. electronicExcitation 2. Excitation 3. EnergyExcess

Hi all, I am working with MESMER to calculate the overall rate constant of a multistep reaction such as R1+R2 (0.0+0.0) -> Comp1(-3.5) -> TS (5.0) -> Prod1(-15.5) The numbers in the parenthesis represent their zero-point corrected energies in kcal/mol unit. Here the first step (i.e. R1+R2 -> Comp1) is a bimolecular step and the second step (i.e. Comp1->TS -> Prod1) is an unimolecular reaction step. In experimental conditions, R1 has excess vibrational energy (R1 * ) around 10 kcal/mol. It is well...

Hi all, I am working with MESMER to calculate the overall rate constant of a multistep reaction such as R1+R2 (0.0+0.0) -> Comp1(-3.5) -> TS (5.0) -> Prod1(-15.5) The numbers in the parenthesis represent their zero-point corrected energies in kcal/mol unit. Here the first step (i.e. R1+R2 -> Comp1) is a bimolecular step and the second step (i.e. Comp1->TS -> Prod1) is an unimolecular reaction step. In experimental conditions, R1 has excess vibrational energy (R1) around 10 kcal/mol. It is well known...