User contributions for Sf3014

1 June 2020

• 16:1816:18, 1 June 2020 diff hist +193 MRD:WS4718 →PES Inspection
• 16:1416:14, 1 June 2020 diff hist +270 MRD:WS4718 →PES Inspection
• 16:0616:06, 1 June 2020 diff hist +248 MRD:WS4718 →Exercise 1: H2 + H
• 15:5915:59, 1 June 2020 diff hist +556 MRD:WS4718 →Exercise 1: H2 + H
• 15:4115:41, 1 June 2020 diff hist +118 MRD:WS4718 →Exercise 1: H2 + H
• 15:3815:38, 1 June 2020 diff hist +242 MRD:WS4718 →Exercise 1: H2 + H
• 15:2915:29, 1 June 2020 diff hist +399 MRD:WS4718 →Exercise 1: H2 + H
• 15:2115:21, 1 June 2020 diff hist +305 MRD:WS4718 →Exercise 1: H2 + H

31 May 2020

• 21:4721:47, 31 May 2020 diff hist +1,035 MRD:cid-01554120 No edit summary current
• 18:1918:19, 31 May 2020 diff hist +2,369 MRD:01514934 No edit summary current
• 18:0718:07, 31 May 2020 diff hist +2,730 MRD:lhl17 No edit summary

29 May 2020

• 14:4414:44, 29 May 2020 diff hist +602 01522392 →Reaction Dynamics current
• 14:2014:20, 29 May 2020 diff hist +212 01522392 →Calculating the activation energy
• 14:1614:16, 29 May 2020 diff hist +288 01522392 →Locating the transition state
• 14:1114:11, 29 May 2020 diff hist +278 01522392 →EXERCISE 2: F - H - H system
• 14:0514:05, 29 May 2020 diff hist +243 01522392 →EXERCISE 1: H + H2 system
• 13:5913:59, 29 May 2020 diff hist +1,069 01522392 →EXERCISE 1: H + H2 system
• 13:3713:37, 29 May 2020 diff hist +277 01522392 →EXERCISE 1: H + H2 system
• 13:3413:34, 29 May 2020 diff hist +391 01522392 →EXERCISE 1: H + H2 system
• 13:2713:27, 29 May 2020 diff hist +298 01522392 →EXERCISE 1: H + H2 system

25 May 2020

• 15:0115:01, 25 May 2020 diff hist +398 MRD:BaiqiuTang →Discussion of energy distribution between translational and vibrational modes current
• 14:5514:55, 25 May 2020 diff hist +403 MRD:BaiqiuTang →F + H2 reaction
• 14:4814:48, 25 May 2020 diff hist +213 MRD:BaiqiuTang →F + H2 reaction
• 14:4514:45, 25 May 2020 diff hist +219 MRD:BaiqiuTang →Thermodynamic discussion of the reactions
• 14:4214:42, 25 May 2020 diff hist +303 MRD:BaiqiuTang →Reaction rate comparision
• 14:3414:34, 25 May 2020 diff hist +331 MRD:BaiqiuTang →Reactive and unreactive trajectories
• 14:2114:21, 25 May 2020 diff hist +302 MRD:BaiqiuTang →Reactive and unreactive trajectories
• 14:1214:12, 25 May 2020 diff hist +209 MRD:BaiqiuTang →Defining the transition state
• 14:1014:10, 25 May 2020 diff hist +293 MRD:BaiqiuTang →Difference between MEP and Dynamics reaction trajectories
• 14:0214:02, 25 May 2020 diff hist +270 MRD:BaiqiuTang →Approximation of transition state position (rts)
• 13:5513:55, 25 May 2020 diff hist +260 MRD:BaiqiuTang →Defining the transition state
• 12:0112:01, 25 May 2020 diff hist +231 Minqi5318 →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. current
• 11:5611:56, 25 May 2020 diff hist +364 Minqi5318 →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.
• 11:5011:50, 25 May 2020 diff hist +108 Minqi5318 →Report the activation energy for both reactions.
• 11:4811:48, 25 May 2020 diff hist +218 Minqi5318 →Locate the approximate position of the transition state.
• 11:4511:45, 25 May 2020 diff hist +249 Minqi5318 →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?
• 11:4011:40, 25 May 2020 diff hist +205 Minqi5318 →Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
• 11:3511:35, 25 May 2020 diff hist +619 Minqi5318 →Reactive and Unreactive trajectories
• 11:1911:19, 25 May 2020 diff hist +566 Minqi5318 →Comment on how the MEP and the trajectory you just calculated differ.
• 11:0311:03, 25 May 2020 diff hist +251 Minqi5318 →Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with an “Internuclear Distances vs Time” plot for a relevant trajectory.
• 10:5810:58, 25 May 2020 diff hist +338 Minqi5318 →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?

24 May 2020

• 20:3620:36, 24 May 2020 diff hist +440 Kjo3118 →EXERCISE 2: H+HF/F+H2 current
• 20:2720:27, 24 May 2020 diff hist +471 Kjo3118 →EXERCISE 2: H+HF/F+H2
• 20:1220:12, 24 May 2020 diff hist +356 Kjo3118 →EXERCISE 2: H+HF/F+H2
• 20:0220:02, 24 May 2020 diff hist +287 Kjo3118 →EXERCISE 2: H+HF/F+H2
• 19:5519:55, 24 May 2020 diff hist +513 Kjo3118 →EXERCISE 1: H+H2
• 19:4419:44, 24 May 2020 diff hist +208 Kjo3118 →EXERCISE 1: H+H2
• 19:3719:37, 24 May 2020 diff hist +251 Kjo3118 →EXERCISE 1: H+H2
• 16:0516:05, 24 May 2020 diff hist +147 MRD:01576020 →Reaction Dynamics current
• 15:4815:48, 24 May 2020 diff hist +218 MRD:01576020 →Reaction Dynamics