User contributions for Sf3014

24 May 2020

• 15:4315:43, 24 May 2020 diff hist +186 MRD:01576020 →Reaction Dynamics
• 15:3615:36, 24 May 2020 diff hist +269 MRD:01576020 →Reaction Dynamics
• 15:3015:30, 24 May 2020 diff hist +165 MRD:01576020 →PES inspection
• 15:2715:27, 24 May 2020 diff hist +385 MRD:01576020 →PES inspection
• 15:1515:15, 24 May 2020 diff hist +736 MRD:01576020 →Reactive and Unreactive Trajectories
• 14:5814:58, 24 May 2020 diff hist +75 MRD:01576020 →Dynamics vs. MEP
• 14:5514:55, 24 May 2020 diff hist +270 MRD:01576020 →Dynamics vs. MEP
• 14:4614:46, 24 May 2020 diff hist +195 MRD:01576020 →Dynamics from the TS region
• 14:4014:40, 24 May 2020 diff hist +182 MRD:01576020 →Dynamics from the TS region
• 14:1614:16, 24 May 2020 diff hist +163 MRD:mco218 →Mechanism for release of reaction energy current
• 14:0914:09, 24 May 2020 diff hist +156 MRD:mco218 →F + H2 Reaction
• 14:0314:03, 24 May 2020 diff hist +496 MRD:mco218 →Energetics of F + H2 and H + HF and bond strengths
• 13:4913:49, 24 May 2020 diff hist +255 MRD:mco218 →How Transition State Theory (TST) predictions compare with experimental values
• 13:4113:41, 24 May 2020 diff hist +198 MRD:mco218 →Conclusions from Table 1.
• 13:3713:37, 24 May 2020 diff hist +202 MRD:mco218 →Reactive and Un-reactive Trajectories Table
• 13:2613:26, 24 May 2020 diff hist +220 MRD:mco218 →Trajectories of r1=rts+δ , r2=rts
• 13:2313:23, 24 May 2020 diff hist +149 MRD:mco218 →Reporting a best estimate of rts
• 13:2013:20, 24 May 2020 diff hist +28 MRD:mco218 →How a Transition State is identified
• 13:1713:17, 24 May 2020 diff hist +485 MRD:mco218 →How a Transition State is identified

22 May 2020

• 15:0515:05, 22 May 2020 diff hist +226 MRD:Fiesta →Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state. current
• 14:5714:57, 22 May 2020 diff hist +47 MRD:MolecularReactionDynamics01523148 →Comment on how the mep and the trajectory you just calculated differ. current
• 14:4714:47, 22 May 2020 diff hist +188 MRD:Fiesta → In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. Explain how this could be confirmed experimentally.
• 14:4114:41, 22 May 2020 diff hist +145 MRD:Fiesta →Report the activation energy for both reactions.
• 14:3914:39, 22 May 2020 diff hist +128 MRD:Fiesta →Locate the approximate position of the transition state.
• 14:3814:38, 22 May 2020 diff hist +204 MRD:Fiesta →By inspecting the potential energy surfaces, classify the F + H2 and H + HF reactions according to their energetics (endothermic or exothermic). How does this relate to the bond strength of the chemical species involved?
• 14:3314:33, 22 May 2020 diff hist +234 MRD:Fiesta →Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
• 14:2714:27, 22 May 2020 diff hist +63 MRD:jz14318 →Trajectories from r1 = rts+δ, r2 = rts current
• 14:1814:18, 22 May 2020 diff hist −180 MRD:MolecularReactionDynamics01523148 →Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
• 14:0814:08, 22 May 2020 diff hist +2 MRD:Fiesta →Reactive and Unreactive trajectories
• 13:3913:39, 22 May 2020 diff hist +312 MRD:Fiesta →Reactive and Unreactive trajectories
• 13:2513:25, 22 May 2020 diff hist +332 MRD:Fiesta →Comment on how the mep and the trajectory you just calculated differ.
• 13:1513:15, 22 May 2020 diff hist +248 MRD:Fiesta →Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with a “Internuclear Distances vs Time” plot for a relevant trajectory.
• 13:0813:08, 22 May 2020 diff hist +368 MRD:Fiesta →On a potential energy surface diagram, how is the transition state mathematically defined? How can the transition state be identified, and how can it be distinguished from a local minimum of the potential energy surface?

21 May 2020

• 23:1223:12, 21 May 2020 diff hist +302 MRD:MolecularReactionDynamics01523148 →Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state.
• 23:0323:03, 21 May 2020 diff hist +154 MRD:MolecularReactionDynamics01523148 →Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state.
• 22:5622:56, 21 May 2020 diff hist +259 MRD:MolecularReactionDynamics01523148 →In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. Explain how this could be confirmed experimentally.
• 22:4522:45, 21 May 2020 diff hist +176 MRD:MolecularReactionDynamics01523148 →In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. Explain how this could be confirmed experimentally.
• 22:3822:38, 21 May 2020 diff hist +108 MRD:MolecularReactionDynamics01523148 →Report the activation energy for both reactions.
• 22:3422:34, 21 May 2020 diff hist +239 MRD:MolecularReactionDynamics01523148 →Locate the approximate position of the transition state.
• 22:3022:30, 21 May 2020 diff hist +276 MRD:MolecularReactionDynamics01523148 →By inspecting the potential energy surfaces, classify the F + H2 and H + HF reactions According to their energetics (endothermic or exothermic). How does this relate to the bond strength of the chemical species involved?
• 22:2522:25, 21 May 2020 diff hist +477 MRD:MolecularReactionDynamics01523148 →Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
• 22:1322:13, 21 May 2020 diff hist +159 MRD:MolecularReactionDynamics01523148 →Complete the table above by adding the total energy, whether the trajectory is reactive or unreactive, and provide a plot of the trajectory and a small description for what happens along the trajectory. What can you conclude from the table?
• 22:0922:09, 21 May 2020 diff hist +287 MRD:MolecularReactionDynamics01523148 →Comment on how the mep and the trajectory you just calculated differ.
• 22:0122:01, 21 May 2020 diff hist +237 MRD:MolecularReactionDynamics01523148 →Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with a “Internuclear Distances vs Time” plot for a relevant trajectory.
• 21:5621:56, 21 May 2020 diff hist +52 MRD:MolecularReactionDynamics01523148 →On a potential energy surface diagram, how is the transition state mathematically defined? How can the transition state be identified, and how can it be distinguished from a local minimum of the potential energy surface?
• 21:5421:54, 21 May 2020 diff hist +208 MRD:MolecularReactionDynamics01523148 →On a potential energy surface diagram, how is the transition state mathematically defined? How can the transition state be identified, and how can it be distinguished from a local minimum of the potential energy surface?
• 21:3821:38, 21 May 2020 diff hist +351 AndrewBulata01520703 →F-H + H → F + H-H current
• 21:2521:25, 21 May 2020 diff hist +148 AndrewBulata01520703 →Reaction dynamics
• 21:2021:20, 21 May 2020 diff hist +562 AndrewBulata01520703 →F-H-H system
• 21:0621:06, 21 May 2020 diff hist +19 AndrewBulata01520703 →Transition State Theory vs experimental results