User contributions for Ri3717

7 May 2019

• 17:1117:11, 7 May 2019 diff hist +189 Rep:Mod:Inorganic ri3717 summer 2019 →EX3 Tag: Visual edit
• 17:0717:07, 7 May 2019 diff hist 0 N File:Ri3717BH3 summary.PNG No edit summary current
• 17:0317:03, 7 May 2019 diff hist 0 N File:Ri3717 BH3 optimised.png No edit summary current
• 16:1116:11, 7 May 2019 diff hist +9 N Rep:Mod:Inorganic ri3717 summer 2019 Created page with "== EX3 ==" Tag: Visual edit
• 16:0916:09, 7 May 2019 diff hist +8 N Xri3717 summer 2019 Created page with "== 11 ==" current Tag: Visual edit
• 16:0016:00, 7 May 2019 diff hist +351 MRD:ri3717 summer 2019 →For the same initial position, increase slightly the momentum pFH = -0.8, and considerably reduce the overall energy of the system by reducing the momentum pHH = 0.1. What do you observe now? Tag: Visual edit
• 15:4515:45, 7 May 2019 diff hist 0 N File:Ri3717Hahb.png No edit summary current
• 15:4015:40, 7 May 2019 diff hist 0 N File:Ri3717plot0.png No edit summary current
• 15:1215:12, 7 May 2019 diff hist +242 MRD:ri3717 summer 2019 No edit summary Tag: Visual edit

3 May 2019

• 16:5916:59, 3 May 2019 diff hist +202 MRD:ri3717 summer 2019 /* Identify a set of initial conditions that results in a reactive trajectory for the F + H2, and look at the “Animation” and “Momenta vs Time”. In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy Tag: Visual edit
• 16:5016:50, 3 May 2019 diff hist +349 MRD:ri3717 summer 2019 /* Identify a set of initial conditions that results in a reactive trajectory for the F + H2, and look at the “Animation” and “Momenta vs Time”. In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy Tag: Visual edit
• 16:3716:37, 3 May 2019 diff hist 0 N File:Ri3717plotmomentum.png No edit summary current
• 16:2516:25, 3 May 2019 diff hist +1,145 MRD:ri3717 summer 2019 /* Identify a set of initial conditions that results in a reactive trajectory for the F + H2, and look at the “Animation” and “Momenta vs Time”. In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy Tag: Visual edit
• 15:5515:55, 3 May 2019 diff hist +1,563 MRD:ri3717 summer 2019 No edit summary Tag: Visual edit
• 15:5415:54, 3 May 2019 diff hist 0 N File:Ri3717plot7.png No edit summary current
• 15:0115:01, 3 May 2019 diff hist 0 N File:Ri3717plot36.png No edit summary current
• 14:3214:32, 3 May 2019 diff hist 0 N File:Ri3717 plot35.png No edit summary current
• 14:2014:20, 3 May 2019 diff hist 0 MRD:ri3717 summer 2019 →Report the activation energy for both reactions. Tag: Visual edit
• 14:2014:20, 3 May 2019 diff hist 0 File:Ri3717 plot34.png Ri3717 uploaded a new version of File:Ri3717 plot34.png current
• 13:4913:49, 3 May 2019 diff hist 0 File:Ri3717 plot34.png Ri3717 uploaded a new version of File:Ri3717 plot34.png
• 13:4413:44, 3 May 2019 diff hist +143 MRD:ri3717 summer 2019 →Locate the approximate position of the transition state. Tag: Visual edit
• 13:4413:44, 3 May 2019 diff hist 0 File:Ri3717 plot34.png Ri3717 uploaded a new version of File:Ri3717 plot34.png
• 13:4313:43, 3 May 2019 diff hist 0 File:Ri3717 plot34.png Ri3717 uploaded a new version of File:Ri3717 plot34.png
• 13:3113:31, 3 May 2019 diff hist +79 MRD:ri3717 summer 2019 →Locate the approximate position of the transition state. Tag: Visual edit
• 13:3113:31, 3 May 2019 diff hist 0 N File:Ri3717 plot34.png No edit summary

2 May 2019

• 16:2616:26, 2 May 2019 diff hist +170 MRD:ri3717 summer 2019 No edit summary Tag: Visual edit
• 16:2616:26, 2 May 2019 diff hist 0 N File:Ri3717plot33.png No edit summary current
• 16:1916:19, 2 May 2019 diff hist +130 MRD:ri3717 summer 2019 →Locate the approximate position of the transition state. Tag: Visual edit
• 15:4915:49, 2 May 2019 diff hist +3,620 MRD:ri3717 summer 2019 →Exercise 2: F-H-H system Tag: Visual edit
• 14:5514:55, 2 May 2019 diff hist +752 MRD:ri3717 summer 2019 →Complete the table below 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
• 14:1314:13, 2 May 2019 diff hist +1,053 MRD:ri3717 summer 2019 No edit summary Tag: Visual edit
• 14:1014:10, 2 May 2019 diff hist 0 N File:Ri3717tableplot1.png No edit summary current
• 14:1014:10, 2 May 2019 diff hist 0 N File:Ri3717tableplot2.png No edit summary current
• 14:0914:09, 2 May 2019 diff hist 0 N File:Ri3717tableplot3.png No edit summary current
• 14:0914:09, 2 May 2019 diff hist 0 N File:Ri3717tableplot4.png No edit summary current
• 14:0814:08, 2 May 2019 diff hist 0 N File:Ri3717tableplot5.png No edit summary current
• 13:3713:37, 2 May 2019 diff hist +470 MRD:ri3717 summer 2019 No edit summary Tag: Visual edit
• 13:2413:24, 2 May 2019 diff hist +980 MRD:ri3717 summer 2019 No edit summary Tag: Visual edit
• 13:1913:19, 2 May 2019 diff hist 0 N File:Ri3717 ABC.png No edit summary current

30 April 2019

• 16:3316:33, 30 April 2019 diff hist +161 MRD:ri3717 summer 2019 →Comment on how the mep and the trajectory you just calculated differ. Tag: Visual edit
• 15:3915:39, 30 April 2019 diff hist +198 MRD:ri3717 summer 2019 No edit summary Tag: Visual edit
• 15:3515:35, 30 April 2019 diff hist +49 MRD:ri3717 summer 2019 No edit summary Tag: Visual edit
• 15:3415:34, 30 April 2019 diff hist 0 N File:Ri3717 plot1.png No edit summary current
• 15:3315:33, 30 April 2019 diff hist +44 MRD:ri3717 summer 2019 No edit summary Tag: Visual edit
• 15:3115:31, 30 April 2019 diff hist 0 N File:Ri3717 plot2.jpeg No edit summary current
• 15:2715:27, 30 April 2019 diff hist +245 MRD:ri3717 summer 2019 →Report your best estimate of the transition state position (rts) for trajectories from r1 = r2 and explain your reasoning illustrating it with a “Internuclear Distances vs Time” plot for a relevant trajectory. Tag: Visual edit
• 15:1915:19, 30 April 2019 diff hist +1 MRD:ri3717 summer 2019 →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
• 15:1915:19, 30 April 2019 diff hist −159 MRD:ri3717 summer 2019 →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
• 15:1815:18, 30 April 2019 diff hist 0 N File:Ri3717 Eq.1 No edit summary current
• 15:0815:08, 30 April 2019 diff hist +271 MRD:ri3717 summer 2019 →Complete the table below 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