User contributions for Maa218
8 May 2020
- 20:2720:27, 8 May 2020 diff hist −290 MRD:MAlberts →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. Tag: Visual edit
- 20:2520:25, 8 May 2020 diff hist +106 MRD:MAlberts →References Tag: Visual edit
- 20:2220:22, 8 May 2020 diff hist +30 MRD:MAlberts →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? Tag: Visual edit
- 20:1920:19, 8 May 2020 diff hist +2,499 MRD:MAlberts →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. Tag: Visual edit
- 16:2516:25, 8 May 2020 diff hist +1,313 MRD:MAlberts →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. Tag: Visual edit
- 16:1216:12, 8 May 2020 diff hist 0 N File:MAlberts Q8.png No edit summary current
- 15:4015:40, 8 May 2020 diff hist +718 MRD:MAlberts →Report the activation energy for both reactions. Tag: Visual edit
- 15:2415:24, 8 May 2020 diff hist +286 MRD:MAlberts →Report the activation energy for both reactions. Tag: Visual edit
- 13:5613:56, 8 May 2020 diff hist +28 MRD:MAlberts →Locate the approximate position of the transition state.
- 13:5513:55, 8 May 2020 diff hist +569 MRD:MAlberts →Locate the approximate position of the transition state. Tag: Visual edit
- 13:5113:51, 8 May 2020 diff hist 0 N File:MAlberts Q7 Combined.png No edit summary current
- 13:3913:39, 8 May 2020 diff hist +651 MRD:MAlberts →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? Tag: Visual edit
7 May 2020
- 10:5110:51, 7 May 2020 diff hist +287 MRD:MAlberts →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? Tag: Visual edit
- 10:4510:45, 7 May 2020 diff hist 0 N File:MAlberts Q6 Combined.png No edit summary current
- 10:4110:41, 7 May 2020 diff hist +106 MRD:MAlberts →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? Tag: Visual edit
- 10:1710:17, 7 May 2020 diff hist +145 MRD:MAlberts →Comment on how the mep and the trajectory you just calculated differ. Tag: Visual edit
- 10:1510:15, 7 May 2020 diff hist 0 N File:MAlberts Q3.png No edit summary current
- 10:1410:14, 7 May 2020 diff hist +303 MRD:MAlberts →Comment on how the mep and the trajectory you just calculated differ. Tag: Visual edit
- 10:0710:07, 7 May 2020 diff hist 0 MRD:MAlberts →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. Tag: Visual edit
- 10:0610:06, 7 May 2020 diff hist 0 MRD:MAlberts →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. Tag: Visual edit
- 10:0610:06, 7 May 2020 diff hist +288 MRD:MAlberts →Comment on how the mep and the trajectory you just calculated differ. Tag: Visual edit
- 10:0210:02, 7 May 2020 diff hist +2,548 MRD:MAlberts →Exercise 1 Tag: Visual edit
6 May 2020
- 11:3011:30, 6 May 2020 diff hist +14 MRD:MAlberts →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.
- 11:2911:29, 6 May 2020 diff hist 0 MRD:MAlberts →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. Tag: Visual edit
- 11:2911:29, 6 May 2020 diff hist +469 MRD:MAlberts →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? Tag: Visual edit
- 11:1311:13, 6 May 2020 diff hist +540 MRD:MAlberts →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? Tag: Visual edit
- 11:0211:02, 6 May 2020 diff hist −5 MRD:MAlberts →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? Tag: Visual edit
- 11:0111:01, 6 May 2020 diff hist +460 MRD:MAlberts →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? Tag: Visual edit
- 10:0310:03, 6 May 2020 diff hist +700 MRD:MAlberts →Molecular Reaction Dynamics
- 10:0010:00, 6 May 2020 diff hist +149 MRD:MAlberts →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?
- 09:5809:58, 6 May 2020 diff hist +108 MRD:MAlberts →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? Tag: Visual edit
- 09:5709:57, 6 May 2020 diff hist 0 File:MAlberts Q4 1.png Maa218 uploaded a new version of File:MAlberts Q4 1.png current
- 09:5709:57, 6 May 2020 diff hist +72 MRD:MAlberts →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? Tag: Visual edit
- 09:5409:54, 6 May 2020 diff hist 0 N File:MAlberts Q4 5.png No edit summary current
- 09:5309:53, 6 May 2020 diff hist 0 N File:MAlberts Q4 4.png No edit summary current
- 09:5309:53, 6 May 2020 diff hist 0 N File:MAlberts Q4 3.png No edit summary current
- 09:5309:53, 6 May 2020 diff hist 0 N File:MAlberts Q4 2.png No edit summary current
- 09:5309:53, 6 May 2020 diff hist 0 N File:MAlberts Q4 1.png No edit summary
- 09:5209:52, 6 May 2020 diff hist +6 MRD:MAlberts →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?
- 09:5109:51, 6 May 2020 diff hist +330 MRD:MAlberts →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? Tag: Visual edit
- 09:3809:38, 6 May 2020 diff hist 0 MRD:MAlberts →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?
- 09:3709:37, 6 May 2020 diff hist +328 MRD:MAlberts →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? Tag: Visual edit
- 09:3309:33, 6 May 2020 diff hist +249 MRD:MAlberts →Comment on how the mep and the trajectory you just calculated differ.
- 09:3309:33, 6 May 2020 diff hist +537 MRD:MAlberts →Comment on how the mep and the trajectory you just calculated differ. Tag: Visual edit
- 09:1109:11, 6 May 2020 diff hist +14 MRD:MAlberts →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.
- 09:1009:10, 6 May 2020 diff hist −20 MRD:MAlberts →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.
- 09:1009:10, 6 May 2020 diff hist −3 MRD:MAlberts →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.
- 09:0909:09, 6 May 2020 diff hist 0 MRD:MAlberts →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.
- 09:0909:09, 6 May 2020 diff hist −21 MRD:MAlberts →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.
- 09:0709:07, 6 May 2020 diff hist −32 MRD:MAlberts →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.
