User contributions for Qx5117

9 May 2019

• 14:0814:08, 9 May 2019 diff hist +226 MRD:qx5117 →Q6: Locate the approximate position of the transition state.
• 14:0814:08, 9 May 2019 diff hist 0 N File:Dist H2 Q6 qx5117.png No edit summary current
• 14:0714:07, 9 May 2019 diff hist 0 N File:Cont H2 Q6 qx5117.png No edit summary current
• 13:4613:46, 9 May 2019 diff hist +637 MRD:qx5117 →Q4: 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?
• 13:3113:31, 9 May 2019 diff hist +313 MRD:qx5117 →Q4: 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?
• 13:2713:27, 9 May 2019 diff hist +35 MRD:qx5117 →Q4: 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?
• 13:2713:27, 9 May 2019 diff hist 0 N File:Plot Q4 5 qx5117.png No edit summary current
• 13:2513:25, 9 May 2019 diff hist +181 MRD:qx5117 →Q4: 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?
• 13:2513:25, 9 May 2019 diff hist 0 N File:Plot Q4 4 qx5117.png No edit summary current
• 13:2313:23, 9 May 2019 diff hist 0 N File:Plot Q4 3 qx5117.png No edit summary current
• 13:2113:21, 9 May 2019 diff hist +411 MRD:qx5117 →Q4: 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?
• 13:1913:19, 9 May 2019 diff hist 0 N File:Plot Q4 2 qx5117.png No edit summary current
• 13:1813:18, 9 May 2019 diff hist 0 N File:Plot Q4 1 qx5117.png No edit summary current
• 13:1113:11, 9 May 2019 diff hist +3 MRD:qx5117 →Q4: 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?
• 13:0613:06, 9 May 2019 diff hist +202 MRD:qx5117 →Q3: Comment on how the mep and the trajectory you just calculated differ.
• 13:0313:03, 9 May 2019 diff hist +27 MRD:qx5117 →Q3: Comment on how the mep and the trajectory you just calculated differ.
• 13:0213:02, 9 May 2019 diff hist +38 MRD:qx5117 →Q3: Comment on how the mep and the trajectory you just calculated differ.
• 13:0013:00, 9 May 2019 diff hist +500 MRD:qx5117 →Q3: Comment on how the mep and the trajectory you just calculated differ.
• 12:5912:59, 9 May 2019 diff hist 0 N File:Distance MEP Q3 qx5117.png No edit summary current
• 12:5712:57, 9 May 2019 diff hist 0 N File:Distance Dy Q3 qx5117.png No edit summary current
• 12:5112:51, 9 May 2019 diff hist +80 MRD:qx5117 →Q3: Comment on how the mep and the trajectory you just calculated differ.
• 12:5112:51, 9 May 2019 diff hist 0 N File:Energy time MEP Q3 qx5117.png No edit summary current
• 12:5012:50, 9 May 2019 diff hist 0 N File:Energy time Dy Q3 qx5117.png No edit summary current

8 May 2019

• 16:2116:21, 8 May 2019 diff hist +117 MRD:qx5117 →Q4: 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?
• 16:2016:20, 8 May 2019 diff hist +103 MRD:qx5117 →Q3: Comment on how the mep and the trajectory you just calculated differ.
• 16:1116:11, 8 May 2019 diff hist +246 MRD:qx5117 →Q1: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?
• 15:4215:42, 8 May 2019 diff hist +6 MRD:qx5117 →Q9: 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.
• 15:4215:42, 8 May 2019 diff hist +6 MRD:qx5117 →Q8: 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.
• 15:4215:42, 8 May 2019 diff hist +12 MRD:qx5117 →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?
• 15:4115:41, 8 May 2019 diff hist −13 MRD:qx5117 →EXERCISE 1: H + H2 system
• 15:4015:40, 8 May 2019 diff hist −4 MRD:qx5117 →EXERCISE 2: F - H - H system
• 15:4015:40, 8 May 2019 diff hist +750 MRD:qx5117 →EXERCISE 2: F - H - H system
• 15:3715:37, 8 May 2019 diff hist +37 MRD:qx5117 No edit summary

7 May 2019

• 18:3118:31, 7 May 2019 diff hist +151 MRD:qx5117 →Q4: 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?
• 18:2518:25, 7 May 2019 diff hist +171 MRD:qx5117 →Q4: 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?
• 18:2018:20, 7 May 2019 diff hist +84 MRD:qx5117 →Q3: Comment on how the mep and the trajectory you just calculated differ.
• 18:1818:18, 7 May 2019 diff hist +1 MRD:qx5117 No edit summary
• 18:1118:11, 7 May 2019 diff hist −5 MRD:qx5117 No edit summary
• 18:1018:10, 7 May 2019 diff hist +144 MRD:qx5117 No edit summary
• 18:1018:10, 7 May 2019 diff hist 0 N File:Contour plot Q3 MEP qx5117.png No edit summary current
• 18:1018:10, 7 May 2019 diff hist 0 N File:Contour plot Q3 dynamics qx5117.png No edit summary current
• 17:5317:53, 7 May 2019 diff hist +4 MRD:qx5117 No edit summary
• 17:5217:52, 7 May 2019 diff hist +578 MRD:qx5117 No edit summary
• 17:4917:49, 7 May 2019 diff hist +40 MRD:qx5117 No edit summary
• 17:4417:44, 7 May 2019 diff hist +109 MRD:qx5117 No edit summary
• 17:4217:42, 7 May 2019 diff hist +55 MRD:qx5117 No edit summary
• 17:4017:40, 7 May 2019 diff hist +285 MRD:qx5117 No edit summary
• 17:3317:33, 7 May 2019 diff hist +38 MRD:qx5117 No edit summary
• 17:3317:33, 7 May 2019 diff hist 0 N File:Distance plot Q2 qx5117.png No edit summary current
• 17:3117:31, 7 May 2019 diff hist +37 MRD:qx5117 No edit summary