User contributions for Aec18
22 May 2020
- 23:0023:00, 22 May 2020 diff hist +81 MRD:aec 18 →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.
- 22:5922:59, 22 May 2020 diff hist +48 MRD:aec 18 →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.
- 22:5822:58, 22 May 2020 diff hist +21 MRD:aec 18 →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.
- 22:5722:57, 22 May 2020 diff hist +12 MRD:aec 18 →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, 22 May 2020 diff hist +27 MRD:aec 18 →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.
- 22:5422:54, 22 May 2020 diff hist +49 MRD:aec 18 →Report the activation energy for both reactions.
- 22:5322:53, 22 May 2020 diff hist +33 MRD:aec 18 →Report the activation energy for both reactions.
- 22:5122:51, 22 May 2020 diff hist +52 MRD:aec 18 →Locate the approximate position of the transition state
- 22:4922:49, 22 May 2020 diff hist +9 MRD:aec 18 →Locate the approximate position of the transition state
- 22:4822:48, 22 May 2020 diff hist +19 MRD:aec 18 →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?
- 22:4522:45, 22 May 2020 diff hist +5 MRD:aec 18 →Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
- 22:4322:43, 22 May 2020 diff hist −230 MRD:aec 18 →Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
- 22:4222:42, 22 May 2020 diff hist +16 MRD:aec 18 →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?
- 22:3922:39, 22 May 2020 diff hist +99 MRD:aec 18 →Report the activation energy for both reactions.
- 22:3822:38, 22 May 2020 diff hist +209 MRD:aec 18 →Locate the approximate position of the transition state
- 22:3622:36, 22 May 2020 diff hist +12 MRD:aec 18 →Transition State Theory
- 22:3622:36, 22 May 2020 diff hist +44 MRD:aec 18 →Trajectories from r1 = rts+δ, r2 = rts
- 22:3522:35, 22 May 2020 diff hist +99 MRD:aec 18 →Reactive and unreactive trajectories
- 22:3222:32, 22 May 2020 diff hist +220 MRD:aec 18 →Comment on how the mep and the dynamic trajectory differ
- 22:2722:27, 22 May 2020 diff hist +882 MRD:aec 18 →Comment on how the mep and the dynamic trajectory differ
- 22:1122:11, 22 May 2020 diff hist +121 MRD:aec 18 →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
- 22:0222:02, 22 May 2020 diff hist +504 MRD:aec 18 →References
- 21:5721:57, 22 May 2020 diff hist +37 MRD:aec 18 →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?
- 21:5521:55, 22 May 2020 diff hist +44 MRD:aec 18 →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
- 21:5221:52, 22 May 2020 diff hist +130 MRD:aec 18 →Transition State
- 21:4121:41, 22 May 2020 diff hist +484 MRD:aec 18 →References
- 21:3121:31, 22 May 2020 diff hist +16 MRD:aec 18 →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.
- 21:3021:30, 22 May 2020 diff hist +85 MRD:aec 18 →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.
- 21:2721:27, 22 May 2020 diff hist −55 MRD:aec 18 →Reactions dynamics
- 21:2621:26, 22 May 2020 diff hist +240 MRD:aec 18 →Report the activation energy for both reactions.
- 21:2321:23, 22 May 2020 diff hist +2 MRD:aec 18 →Locate the approximate position of the transition state
- 21:2321:23, 22 May 2020 diff hist −4 MRD:aec 18 →Locate the approximate position of the transition state
- 21:2221:22, 22 May 2020 diff hist +10 MRD:aec 18 →Locate the approximate position of the transition state
- 21:2121:21, 22 May 2020 diff hist +60 MRD:aec 18 →Report the activation energy for both reactions.
- 21:2021:20, 22 May 2020 diff hist +184 MRD:aec 18 →Locate the approximate position of the transition state
- 21:1821:18, 22 May 2020 diff hist +145 MRD:aec 18 →PES inspection
- 21:1521:15, 22 May 2020 diff hist +53 MRD:aec 18 →Comment on how the mep and the dynamic trajectory differ
- 21:1121:11, 22 May 2020 diff hist −31 MRD:aec 18 →Comment on how the mep and the dynamic trajectory differ
- 21:1021:10, 22 May 2020 diff hist +288 MRD:aec 18 →Comment on how the mep and the dynamic trajectory differ
- 21:0621:06, 22 May 2020 diff hist +108 MRD:aec 18 →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
- 21:0521:05, 22 May 2020 diff hist 0 N File:Screen Shot 2020-05-22 at 22.05.18.png No edit summary current
- 21:0421:04, 22 May 2020 diff hist +54 MRD:aec 18 →Locating the transition state for the H-H-H system
- 21:0321:03, 22 May 2020 diff hist 0 N File:Screen Shot 2020-05-22 at 22.03.10.png No edit summary current
- 21:0221:02, 22 May 2020 diff hist 0 MRD:aec 18 →Transition State
- 21:0121:01, 22 May 2020 diff hist −14 MRD:aec 18 →Transition State
- 21:0121:01, 22 May 2020 diff hist +158 MRD:aec 18 →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?
- 20:5920:59, 22 May 2020 diff hist 0 N File:Screen Shot 2020-05-22 at 21.58.37.png No edit summary current
- 20:5820:58, 22 May 2020 diff hist +74 MRD:aec 18 →Transition State
- 20:5120:51, 22 May 2020 diff hist +671 MRD:aec 18 →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.
- 20:4920:49, 22 May 2020 diff hist 0 N File:Screen Shot 2020-05-22 at 21.49.09.png No edit summary current
