User contributions
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- 00:00, 23 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.)
- 23:59, 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.)
- 23:58, 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.)
- 23:57, 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.)
- 23:56, 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.)
- 23:54, 22 May 2020 (diff | hist) . . (+49) . . MRD:aec 18 (→Report the activation energy for both reactions.)
- 23:53, 22 May 2020 (diff | hist) . . (+33) . . MRD:aec 18 (→Report the activation energy for both reactions.)
- 23:51, 22 May 2020 (diff | hist) . . (+52) . . MRD:aec 18 (→Locate the approximate position of the transition state)
- 23:49, 22 May 2020 (diff | hist) . . (+9) . . MRD:aec 18 (→Locate the approximate position of the transition state)
- 23:48, 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?)
- 23:45, 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?)
- 23:43, 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?)
- 23:42, 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?)
- 23:39, 22 May 2020 (diff | hist) . . (+99) . . MRD:aec 18 (→Report the activation energy for both reactions.)
- 23:38, 22 May 2020 (diff | hist) . . (+209) . . MRD:aec 18 (→Locate the approximate position of the transition state)
- 23:36, 22 May 2020 (diff | hist) . . (+12) . . MRD:aec 18 (→Transition State Theory)
- 23:36, 22 May 2020 (diff | hist) . . (+44) . . MRD:aec 18 (→Trajectories from r1 = rts+δ, r2 = rts)
- 23:35, 22 May 2020 (diff | hist) . . (+99) . . MRD:aec 18 (→Reactive and unreactive trajectories)
- 23:32, 22 May 2020 (diff | hist) . . (+220) . . MRD:aec 18 (→Comment on how the mep and the dynamic trajectory differ)
- 23:27, 22 May 2020 (diff | hist) . . (+882) . . MRD:aec 18 (→Comment on how the mep and the dynamic trajectory differ)
- 23:11, 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)
- 23:02, 22 May 2020 (diff | hist) . . (+504) . . MRD:aec 18 (→References)
- 22:57, 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?)
- 22:55, 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)
- 22:52, 22 May 2020 (diff | hist) . . (+130) . . MRD:aec 18 (→Transition State)
- 22:41, 22 May 2020 (diff | hist) . . (+484) . . MRD:aec 18 (→References)
- 22:31, 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.)
- 22:30, 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.)
- 22:27, 22 May 2020 (diff | hist) . . (-55) . . MRD:aec 18 (→Reactions dynamics)
- 22:26, 22 May 2020 (diff | hist) . . (+240) . . MRD:aec 18 (→Report the activation energy for both reactions.)
- 22:23, 22 May 2020 (diff | hist) . . (+2) . . MRD:aec 18 (→Locate the approximate position of the transition state)
- 22:23, 22 May 2020 (diff | hist) . . (-4) . . MRD:aec 18 (→Locate the approximate position of the transition state)
- 22:22, 22 May 2020 (diff | hist) . . (+10) . . MRD:aec 18 (→Locate the approximate position of the transition state)
- 22:21, 22 May 2020 (diff | hist) . . (+60) . . MRD:aec 18 (→Report the activation energy for both reactions.)
- 22:20, 22 May 2020 (diff | hist) . . (+184) . . MRD:aec 18 (→Locate the approximate position of the transition state)
- 22:18, 22 May 2020 (diff | hist) . . (+145) . . MRD:aec 18 (→PES inspection)
- 22:15, 22 May 2020 (diff | hist) . . (+53) . . MRD:aec 18 (→Comment on how the mep and the dynamic trajectory differ)
- 22:11, 22 May 2020 (diff | hist) . . (-31) . . MRD:aec 18 (→Comment on how the mep and the dynamic trajectory differ)
- 22:10, 22 May 2020 (diff | hist) . . (+288) . . MRD:aec 18 (→Comment on how the mep and the dynamic trajectory differ)
- 22:06, 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)
- 22:05, 22 May 2020 (diff | hist) . . (0) . . N File:Screen Shot 2020-05-22 at 22.05.18.png (current)
- 22:04, 22 May 2020 (diff | hist) . . (+54) . . MRD:aec 18 (→Locating the transition state for the H-H-H system)
- 22:03, 22 May 2020 (diff | hist) . . (0) . . N File:Screen Shot 2020-05-22 at 22.03.10.png (current)
- 22:02, 22 May 2020 (diff | hist) . . (0) . . MRD:aec 18 (→Transition State)
- 22:01, 22 May 2020 (diff | hist) . . (-14) . . MRD:aec 18 (→Transition State)
- 22:01, 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?)
- 21:59, 22 May 2020 (diff | hist) . . (0) . . N File:Screen Shot 2020-05-22 at 21.58.37.png (current)
- 21:58, 22 May 2020 (diff | hist) . . (+74) . . MRD:aec 18 (→Transition State)
- 21:51, 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.)
- 21:49, 22 May 2020 (diff | hist) . . (0) . . N File:Screen Shot 2020-05-22 at 21.49.09.png (current)
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