User contributions for Sw2711

17 May 2018

• 16:5716:57, 17 May 2018 diff hist +131 MRD:htl116 dynamic →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.
• 16:5616:56, 17 May 2018 diff hist 0 MRD:htl116 dynamic →Dynamics from the transition state region
• 16:5516:55, 17 May 2018 diff hist 0 MRD:htl116 dynamic →Dynamics from the transition state region
• 16:5516:55, 17 May 2018 diff hist +131 MRD:htl116 dynamic →Dynamics from the transition state region
• 16:5116:51, 17 May 2018 diff hist +130 MRD:EBR →Question 10
• 16:4716:47, 17 May 2018 diff hist +159 MRD:EBR →Question 10
• 16:4616:46, 17 May 2018 diff hist −453 MRD:EBR →Question 10
• 16:3716:37, 17 May 2018 diff hist +670 MRD:EBR →Question 10
• 16:2616:26, 17 May 2018 diff hist +277 MRD:EBR →Question 10
• 16:2116:21, 17 May 2018 diff hist +131 MRD:EBR →Question 9
• 16:2016:20, 17 May 2018 diff hist +2 MRD:EBR →Question 8
• 16:2016:20, 17 May 2018 diff hist +180 MRD:EBR →Question 8
• 16:1916:19, 17 May 2018 diff hist +228 MRD:EBR →Question 7
• 16:1716:17, 17 May 2018 diff hist +131 MRD:EBR →Question 6
• 16:1616:16, 17 May 2018 diff hist +881 MRD:EBR →Question 5
• 16:1416:14, 17 May 2018 diff hist +263 MRD:EBR →Question 4
• 16:1216:12, 17 May 2018 diff hist +292 MRD:EBR →Question 3
• 16:0816:08, 17 May 2018 diff hist +118 MRD:EBR →Question 2
• 16:0616:06, 17 May 2018 diff hist +407 MRD:EBR →Question 1
• 14:1614:16, 17 May 2018 diff hist +1,149 MRD:01196775 →EXERCISE 2: F - H - H system current
• 14:0814:08, 17 May 2018 diff hist +312 MRD:01196775 →Reactive and unreactive trajectories 
• 14:0414:04, 17 May 2018 diff hist +213 MRD:01196775 →Trajectories from r1 = rts+δ, r2 = rts
• 14:0014:00, 17 May 2018 diff hist +118 MRD:01196775 →Trajectories from r1 = r2: locating the transition state
• 13:5913:59, 17 May 2018 diff hist +164 MRD:01196775 →EXERCISE 1: H + H2 system
• 13:5413:54, 17 May 2018 diff hist +329 MRD:lydia →Q5: 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.
• 13:5113:51, 17 May 2018 diff hist +518 MRD:lydia →Q5: 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.
• 13:4413:44, 17 May 2018 diff hist +173 MRD:lydia →Q4: In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. How could this be confirmed experimentally?
• 13:4313:43, 17 May 2018 diff hist +166 MRD:lydia →Q3: Report the activation energy for both reactions.
• 13:4213:42, 17 May 2018 diff hist +304 MRD:lydia →Q2: Locate the approximate position of the transition state.
• 13:3913:39, 17 May 2018 diff hist +259 MRD:lydia →Q1: 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?
• 13:3713:37, 17 May 2018 diff hist +1,202 MRD:lydia →Reactive and unreactive trajectories 
• 13:2413:24, 17 May 2018 diff hist +385 MRD:lydia →Q3: Comment on how the mep and the trajectory you just calculated differ.
• 13:2113:21, 17 May 2018 diff hist +304 MRD:lydia →Q2: 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.
• 13:1713:17, 17 May 2018 diff hist +1,547 MRD:lydia /* Q1: What value do the different components of the gradient of the potential energy surface have at a minimum and at a transition structure? Briefly explain how minima and transition structures can be distinguished using the curvature of the potentia...

16 May 2018

• 16:3516:35, 16 May 2018 diff hist +1,047 MRD:HaoyuanZhang No edit summary
• 16:1416:14, 16 May 2018 diff hist +774 MRD:HaoyuanZhang No edit summary
• 16:0316:03, 16 May 2018 diff hist +290 MRD:HaoyuanZhang No edit summary
• 15:5615:56, 16 May 2018 diff hist +118 MRD:HaoyuanZhang No edit summary
• 15:5415:54, 16 May 2018 diff hist +10 MRD:HaoyuanZhang No edit summary
• 15:5315:53, 16 May 2018 diff hist −1 MRD:HaoyuanZhang No edit summary
• 15:5315:53, 16 May 2018 diff hist +2 MRD:HaoyuanZhang No edit summary
• 15:5315:53, 16 May 2018 diff hist +315 MRD:HaoyuanZhang No edit summary
• 10:5510:55, 16 May 2018 diff hist +355 MRD:JJ1516 →Reaction Dynamics current
• 10:4910:49, 16 May 2018 diff hist +173 MRD:JJ1516 →Reaction Dynamics
• 10:4810:48, 16 May 2018 diff hist +220 MRD:JJ1516 →Transition State
• 10:4110:41, 16 May 2018 diff hist +269 MRD:JJ1516 →Transition State
• 10:3510:35, 16 May 2018 diff hist +198 MRD:JJ1516 →F - H - H System
• 10:2810:28, 16 May 2018 diff hist +155 MRD:JJ1516 →Transition State Theory
• 10:2710:27, 16 May 2018 diff hist +131 MRD:JJ1516 →Reactive and Unreactive Trajectories
• 10:2310:23, 16 May 2018 diff hist +323 MRD:JJ1516 →MEP/Dynamics Comparison