User contributions for Sw2711
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16 May 2019
- 12:5712:57, 16 May 2019 diff hist +171 Talk:MRD:Joseph.H →Question: Locate the approximate position of the transition state
- 12:5712:57, 16 May 2019 diff hist +347 Talk:MRD:Joseph.H →Question: 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?
- 12:5512:55, 16 May 2019 diff hist +176 Talk:MRD:Joseph.H →Question: 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?
- 12:5312:53, 16 May 2019 diff hist +39 Talk:MRD:Joseph.H →Reactive and unreactive trajectories:
- 12:5212:52, 16 May 2019 diff hist +255 Talk:MRD:Joseph.H →Reactive and unreactive trajectories:
- 12:4912:49, 16 May 2019 diff hist +193 Talk:MRD:Joseph.H →Question: Comment on how the mep and the trajectory you just calculated differ.
- 12:4612:46, 16 May 2019 diff hist +147 Talk:MRD:Joseph.H →Question: 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.
- 12:4512:45, 16 May 2019 diff hist +151 Talk:MRD:Joseph.H →Question: 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?
- 12:4312:43, 16 May 2019 diff hist +718 MRD:vg3217 2ndyearcomp →5.2. Reaction dynamics
- 12:3312:33, 16 May 2019 diff hist +278 MRD:vg3217 2ndyearcomp →5.1. Potential energy surfaces
- 12:3012:30, 16 May 2019 diff hist +209 MRD:vg3217 2ndyearcomp →5.1. Potential energy surfaces
- 12:2612:26, 16 May 2019 diff hist +327 MRD:vg3217 2ndyearcomp →4. Reactive and unreactive trajectories
- 12:2312:23, 16 May 2019 diff hist +115 MRD:vg3217 2ndyearcomp →3. MEP vs dynamics simulations
- 12:2212:22, 16 May 2019 diff hist +146 MRD:vg3217 2ndyearcomp →2. Estimate of transition state coordinate
- 12:2112:21, 16 May 2019 diff hist +129 MRD:vg3217 2ndyearcomp →1. Mathematical definition of transition state
- 12:1512:15, 16 May 2019 diff hist +139 MRD:SamGubbins01345038 →Polanyi's Rules
- 12:1412:14, 16 May 2019 diff hist +263 MRD:SamGubbins01345038 →Reaction Dynamics
- 12:1112:11, 16 May 2019 diff hist +140 MRD:SamGubbins01345038 →Finding the activation energy of the reaction
- 11:5911:59, 16 May 2019 diff hist +130 MRD:SamGubbins01345038 →PES Inspection
- 11:5711:57, 16 May 2019 diff hist +757 MRD:SamGubbins01345038 →Reactive and Unreactive Trajectories
- 11:3711:37, 16 May 2019 diff hist +127 MRD:SamGubbins01345038 →Calculating the reaction path
- 11:3611:36, 16 May 2019 diff hist +117 MRD:SamGubbins01345038 →Locating the transition State
- 11:3611:36, 16 May 2019 diff hist +116 MRD:SamGubbins01345038 →A Mathematical View
13 May 2019
- 14:5714:57, 13 May 2019 diff hist −198 MRD:jh3416wiki →MEP vs Dynamics Trajectory current
10 May 2019
- 21:1121:11, 10 May 2019 diff hist +708 User:Ak7317 →Exercise 2ː F - H - H system current
- 12:5812:58, 10 May 2019 diff hist +135 User:Ak7317 →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.
- 12:5812:58, 10 May 2019 diff hist +135 User:Ak7317 →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.
- 12:5712:57, 10 May 2019 diff hist +677 User:Ak7317 →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 valuesʔ
- 12:5112:51, 10 May 2019 diff hist +381 User:Ak7317 →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 tableʔ
- 12:4712:47, 10 May 2019 diff hist +75 User:Ak7317 →Comment on how the mep and the trajectory you just calculated differ
- 12:4712:47, 10 May 2019 diff hist +71 User:Ak7317 →Comment on how the mep and the trajectory you just calculated differ
- 12:4412:44, 10 May 2019 diff hist +163 User:Ak7317 →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.
- 12:4112:41, 10 May 2019 diff hist +188 User:Ak7317 →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?
9 May 2019
- 22:2222:22, 9 May 2019 diff hist +1,843 MRD:zcj17mrdwiki →BLUE QUESTIONS current
- 22:0722:07, 9 May 2019 diff hist +1,004 MRD:01333599 →Exercise 2: current
- 21:5821:58, 9 May 2019 diff hist +713 MRD:01333599 →Exercise 1:
- 21:5021:50, 9 May 2019 diff hist +243 MRD:jh3416wiki →H-F-H System
- 21:4821:48, 9 May 2019 diff hist +1,068 MRD:jh3416wiki →H-F-H System
- 21:4221:42, 9 May 2019 diff hist +251 MRD:jh3416wiki →Predictions from Transition State Theorʏ
- 21:4021:40, 9 May 2019 diff hist +261 MRD:jh3416wiki →Description of Trajectory Dynamics
- 21:3821:38, 9 May 2019 diff hist +114 MRD:jh3416wiki →MEP vs Dynamics Trajectory
- 21:3521:35, 9 May 2019 diff hist −1 MRD:jh3416wiki →MEP vs Dynamics Trajectory
- 21:3421:34, 9 May 2019 diff hist +199 MRD:jh3416wiki →MEP vs Dynamics Trajectory
- 21:3321:33, 9 May 2019 diff hist +232 MRD:jh3416wiki →Estimating the Transition state
- 21:3221:32, 9 May 2019 diff hist +228 MRD:jh3416wiki →Identifying the Transition State
4 June 2018
- 10:4510:45, 4 June 2018 diff hist +151 Mrd jp2916 →H + FH current
- 10:4410:44, 4 June 2018 diff hist +889 Mrd jp2916 →Reaction Dynamics
- 10:2710:27, 4 June 2018 diff hist +356 Mrd jp2916 →Reaction Dynamics
- 10:2010:20, 4 June 2018 diff hist +624 Mrd jp2916 →PES inspection
- 10:1710:17, 4 June 2018 diff hist +251 Mrd jp2916 →Reactive and unreactive trajectories