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User contributions for Sw2711

Results for Sw2711 talk block log uploads logs

A user with 1,234 edits. Account created on 10 October 2011.

14:4314:43, 5 June 2019 diff hist +237 GatsbyPhysical →Exercise 2 current
14:4014:40, 5 June 2019 diff hist +696 GatsbyPhysical →Exercise 2
14:3614:36, 5 June 2019 diff hist +396 GatsbyPhysical →Exercise 1:
14:3314:33, 5 June 2019 diff hist +131 GatsbyPhysical →Exercise 1:

10:4610:46, 4 June 2019 diff hist −3 GatsbyPhysical →Exercise 1:
10:4610:46, 4 June 2019 diff hist +410 GatsbyPhysical →Exercise 1:
10:4210:42, 4 June 2019 diff hist +119 GatsbyPhysical →Exercise 1:
10:4110:41, 4 June 2019 diff hist −1 GatsbyPhysical →Exercise 1:
10:4010:40, 4 June 2019 diff hist +498 GatsbyPhysical →Exercise 1:

14:2214:22, 3 June 2019 diff hist +142 01356570:physicalcomplab →Reaction Dynamics current
14:1514:15, 3 June 2019 diff hist +143 01356570:physicalcomplab →Reaction Dynamics
14:1414:14, 3 June 2019 diff hist +273 01356570:physicalcomplab →Potential Energy Surfaces
14:1214:12, 3 June 2019 diff hist +132 01356570:physicalcomplab →Potential Energy Surfaces
14:1114:11, 3 June 2019 diff hist −1 01356570:physicalcomplab →Potential Energy Surfaces
14:1014:10, 3 June 2019 diff hist +280 01356570:physicalcomplab →Transition State Theory
13:5213:52, 3 June 2019 diff hist +703 01356570:physicalcomplab →Reactive and Unreactive Trajectories
13:4513:45, 3 June 2019 diff hist +131 01356570:physicalcomplab →MEP and Dynamics Calculations
13:4413:44, 3 June 2019 diff hist +290 01356570:physicalcomplab →Transition State
13:3913:39, 3 June 2019 diff hist +174 MRD:01336581 →Excercise 2 current
13:3713:37, 3 June 2019 diff hist +702 MRD:01336581 →Excercise 2
13:3213:32, 3 June 2019 diff hist +883 MRD:01336581 →Excercise 1

11:5811:58, 30 May 2019 diff hist +198 MRD:FMJ17 →Polanyi's Empirical Rules current
11:5611:56, 30 May 2019 diff hist +167 MRD:FMJ17 →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.
11:5411:54, 30 May 2019 diff hist +82 MRD:FMJ17 →Activation Energy
11:5311:53, 30 May 2019 diff hist −4 MRD:FMJ17 →Activation Energy
11:5211:52, 30 May 2019 diff hist +200 MRD:FMJ17 →Activation Energy
11:5111:51, 30 May 2019 diff hist +277 MRD:FMJ17 →Potential Energy Surface inspection of F-H-H system
11:5011:50, 30 May 2019 diff hist +202 MRD:FMJ17 →Reactive and unreactive trajectories
11:4811:48, 30 May 2019 diff hist +217 MRD:FMJ17 →Comparing Dynamics and MEP Calculation Types
11:4611:46, 30 May 2019 diff hist +82 MRD:FMJ17 →Internuclear Dictances vs Time Plot
11:4611:46, 30 May 2019 diff hist +112 MRD:FMJ17 →Trajectories from r1 = r2: locating the transition state
11:4511:45, 30 May 2019 diff hist +787 MRD:FMJ17 →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?
11:3511:35, 30 May 2019 diff hist +134 MRD:ri3717 summer 2019 →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
11:3311:33, 30 May 2019 diff hist +248 MRD:ri3717 summer 2019 →For the same initial position, increase slightly the momentum pFH = -0.8, and considerably reduce the overall energy of the system by reducing the momentum pHH = 0.1. What do you observe now?
11:3111:31, 30 May 2019 diff hist +278 MRD:ri3717 summer 2019 /* Identify a set of initial conditions that results in a reactive trajectory for the F + H2, and look at the “Animation” and “Momenta vs Time”. In light of the fact that energy is conserved, discuss the mechanism of release of the reaction ene...
11:2211:22, 30 May 2019 diff hist +140 MRD:ri3717 summer 2019 →Report the activation energy for both reactions.
11:2111:21, 30 May 2019 diff hist +128 MRD:ri3717 summer 2019 →Locate the approximate position of the transition state.
11:2011:20, 30 May 2019 diff hist +484 MRD:ri3717 summer 2019 →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?
11:1611:16, 30 May 2019 diff hist +535 MRD:ri3717 summer 2019 →Complete the table below 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.
11:1211:12, 30 May 2019 diff hist +275 MRD:ri3717 summer 2019 →State what are the main assumptions of Transition State Theory. Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
11:0911:09, 30 May 2019 diff hist +226 MRD:ri3717 summer 2019 →Comment on how the MEP and the trajectory you just calculated differ.
11:0511:05, 30 May 2019 diff hist +130 MRD:ri3717 summer 2019 →Report your best estimate of the transition state position (rts) for trajectories from r1 = r2 and explain your reasoning illustrating it with a “Internuclear Distances vs Time” plot for a relevant trajectory.
11:0411:04, 30 May 2019 diff hist +588 MRD:ri3717 summer 2019 →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?

16:2016:20, 24 May 2019 diff hist +178 MRD:01364124 →Reaction Dynamics current
16:1916:19, 24 May 2019 diff hist +135 MRD:01364124 →Activation Energy
16:1916:19, 24 May 2019 diff hist +141 MRD:01364124 →Position of the Transition State
16:1816:18, 24 May 2019 diff hist +291 MRD:01364124 →H + HF
16:1716:17, 24 May 2019 diff hist +179 MRD:01364124 →F + H2 -> HF + H
16:1616:16, 24 May 2019 diff hist +321 MRD:01364124 →Transition State Theory
16:1316:13, 24 May 2019 diff hist +76 MRD:01364124 →Reactive and Unreactive Trajectories

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