User contributions for Sf3014

21 May 2020

• 21:0521:05, 21 May 2020 diff hist +426 AndrewBulata01520703 →Transition State Theory vs experimental results
• 20:5820:58, 21 May 2020 diff hist +117 AndrewBulata01520703 →Reactive and unreactive trajectories
• 20:5420:54, 21 May 2020 diff hist +237 AndrewBulata01520703 →Trajectories from rAB = rTS + δ, rBC = rTS
• 20:4820:48, 21 May 2020 diff hist +218 AndrewBulata01520703 →Trajectories from r1 = r2: locating the transition state
• 20:4320:43, 21 May 2020 diff hist +223 AndrewBulata01520703 →Introduction

20 May 2020

• 22:4622:46, 20 May 2020 diff hist +467 MRD:jz14318 →Reaction dynamics
• 22:3822:38, 20 May 2020 diff hist +190 MRD:jz14318 →Finding activation energies
• 22:3422:34, 20 May 2020 diff hist +6 MRD:jz14318 →PES inspection
• 22:3322:33, 20 May 2020 diff hist +570 MRD:jz14318 →PES inspection
• 22:2422:24, 20 May 2020 diff hist +107 MRD:jz14318 →Identification of transition state
• 22:2222:22, 20 May 2020 diff hist +359 MRD:jz14318 →Reactive and unreactive trajectories
• 22:1522:15, 20 May 2020 diff hist +194 MRD:jz14318 →Trajectories from r1 = rts+δ, r2 = rts
• 22:1122:11, 20 May 2020 diff hist +13 MRD:jz14318 →Trajectories from r1 = r2: locating the transition state
• 22:0922:09, 20 May 2020 diff hist −1 MRD:jz14318 →Trajectories from r1 = r2: locating the transition state
• 22:0822:08, 20 May 2020 diff hist 0 MRD:jz14318 →Trajectories from r1 = r2: locating the transition state
• 22:0722:07, 20 May 2020 diff hist −22 MRD:jz14318 →Trajectories from r1 = r2: locating the transition state
• 22:0522:05, 20 May 2020 diff hist +229 MRD:jz14318 →Trajectories from r1 = r2: locating the transition state
• 21:5921:59, 20 May 2020 diff hist +94 MRD:jz14318 →Identification of transition state
• 21:5621:56, 20 May 2020 diff hist +141 MRD:jz14318 →Identification of transition state

18 May 2020

• 20:4520:45, 18 May 2020 diff hist +142 MRD:01531254 →PES inspection: F + H2 current
• 20:3020:30, 18 May 2020 diff hist +459 MRD:01533336yg8818 →F - H - H System current
• 20:1520:15, 18 May 2020 diff hist +161 MRD:01533336yg8818 →F - H - H System
• 20:0020:00, 18 May 2020 diff hist +9 MRD:01533336yg8818 →F - H - H System
• 19:5619:56, 18 May 2020 diff hist +398 MRD:01533336yg8818 →F - H - H System
• 19:4619:46, 18 May 2020 diff hist +170 MRD:01533336yg8818 →H and H2 System
• 18:2118:21, 18 May 2020 diff hist +275 MRD:01533336yg8818 →H and H2 System
• 18:0918:09, 18 May 2020 diff hist +343 MRD:01533336yg8818 →H and H2 System
• 17:5317:53, 18 May 2020 diff hist +146 MRD:01533336yg8818 →H and H2 System
• 17:4817:48, 18 May 2020 diff hist +113 MRD:01533336yg8818 →H and H2 System
• 17:4517:45, 18 May 2020 diff hist +232 MRD:01533336yg8818 →H and H2 System
• 17:1417:14, 18 May 2020 diff hist +103 MRD:01531254 →Reaction dynamics: F + H2
• 17:0517:05, 18 May 2020 diff hist +40 MRD:01531254 →Reactive and unreactive trajectories
• 17:0417:04, 18 May 2020 diff hist +14 MRD:01531254 →Calculating the reaction path and trajectories from r1 = rts+δ, r2 = rts
• 16:5916:59, 18 May 2020 diff hist +318 MRD:MAlberts →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
• 16:4716:47, 18 May 2020 diff hist +161 MRD:MAlberts →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.
• 16:3716:37, 18 May 2020 diff hist +161 MRD:MAlberts →Report the activation energy for both reactions.
• 16:3216:32, 18 May 2020 diff hist −105 MRD:MAlberts →Locate the approximate position of the transition state.
• 16:3116:31, 18 May 2020 diff hist +224 MRD:MAlberts →Locate the approximate position of the transition state.
• 16:2716:27, 18 May 2020 diff hist +166 MRD:MAlberts →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?
• 16:2416:24, 18 May 2020 diff hist +376 MRD:MAlberts →Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
• 16:1516:15, 18 May 2020 diff hist +258 MRD:MAlberts →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?
• 16:0516:05, 18 May 2020 diff hist +138 MRD:MAlberts →Comment on how the mep and the trajectory you just calculated differ.
• 16:0216:02, 18 May 2020 diff hist +119 MRD:MAlberts →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.
• 15:5815:58, 18 May 2020 diff hist +261 MRD:MAlberts →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?
• 15:4315:43, 18 May 2020 diff hist +24 MRD:01531254 →PES inspection: H + HF
• 15:3715:37, 18 May 2020 diff hist +19 MRD:01531254 →Trajectories from r1 = r2: locating the transition state
• 13:1013:10, 18 May 2020 diff hist +10 MRD:01531254 →Reaction dynamics: Polanyi
• 13:0813:08, 18 May 2020 diff hist +200 MRD:01531254 →Reaction dynamics: Polanyi
• 12:5612:56, 18 May 2020 diff hist +280 MRD:01531254 →Reaction dynamics: F + H2
• 12:4312:43, 18 May 2020 diff hist +279 MRD:01531254 →PES inspection: H + HF