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User contributions for Rs6817

Results for Rs6817 talk block log uploads logs

A user with 241 edits. Account created on 7 February 2019.

21:2721:27, 20 May 2020 diff hist +125 MRD:ZTSH0520 →HHF
21:2621:26, 20 May 2020 diff hist +165 MRD:ZTSH0520 →Observation when changing the initial momenta
21:1321:13, 20 May 2020 diff hist +167 MRD:ZTSH0520 →Look at the “Animation” and “Momenta vs Time” in a reactive trajectory for the F + H2.Discuss the mechanism of release of the reaction energy. Explain how this could be confirmed experimentally.
21:0821:08, 20 May 2020 diff hist +180 MRD:ZTSH0520 →Activation energy for both reactions
21:0721:07, 20 May 2020 diff hist +195 MRD:ZTSH0520 →Locate the approximate position of the transition state
21:0421:04, 20 May 2020 diff hist +67 MRD:ZTSH0520 →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?
21:0121:01, 20 May 2020 diff hist +260 MRD:ZTSH0520 →How will Transition State Theory predictions for reaction rate values compare with experimental values?
21:0021:00, 20 May 2020 diff hist 0 MRD:ZTSH0520 →Reactive and unreactive trajectories
20:5820:58, 20 May 2020 diff hist +278 MRD:ZTSH0520 →Reactive and unreactive trajectories
20:5520:55, 20 May 2020 diff hist +224 MRD:ZTSH0520 →How the mep and the trajectory differ.
20:5320:53, 20 May 2020 diff hist +430 MRD:ZTSH0520 →Locate the best estimation of transition state position under conditions that r1 = r2, and p1 = p2 = 0.0 g.mol-1.pm.fs-1 and explain your reasoning illustrating it with a “Internuclear Distances vs Time” plot for a relevant trajectory.
20:5020:50, 20 May 2020 diff hist +149 MRD:ZTSH0520 →How can it be distinguished from local minimum of the potential energy surface?
20:4920:49, 20 May 2020 diff hist +118 MRD:ZTSH0520 →How can transition state be identified?
20:4820:48, 20 May 2020 diff hist +257 MRD:ZTSH0520 →How the transition state be defined mathematically in potential energy diagram?
20:4720:47, 20 May 2020 diff hist −42 MRD:cat3718MRD →Molecular reaction dynamics current
20:3120:31, 20 May 2020 diff hist +1,055 MRD:cat3718MRD →Molecular reaction dynamics
20:2220:22, 20 May 2020 diff hist +458 MRD:cat3718MRD →Molecular reaction dynamics
20:1820:18, 20 May 2020 diff hist +564 MRD:cat3718MRD →Molecular reaction dynamics

15:1115:11, 19 May 2020 diff hist +174 MRD:at6318 →Distribution of energy between different modes current
15:1015:10, 19 May 2020 diff hist +308 MRD:at6318 →Mechanism of release of reaction energy
15:0715:07, 19 May 2020 diff hist +124 MRD:at6318 →Activation energy for both reactions
15:0615:06, 19 May 2020 diff hist +203 MRD:at6318 →Approximate position of the transition state
15:0515:05, 19 May 2020 diff hist +330 MRD:at6318 →PES inspection
15:0415:04, 19 May 2020 diff hist +381 MRD:at6318 →Transition State Theory
15:0215:02, 19 May 2020 diff hist +153 MRD:at6318 →Reactive and unreactive trajectories
15:0115:01, 19 May 2020 diff hist +59 MRD:at6318 →Comparison of the mep and dynamic trajectories
15:0015:00, 19 May 2020 diff hist +155 MRD:at6318 →Comparison of the mep and dynamic trajectories
14:5814:58, 19 May 2020 diff hist +300 MRD:at6318 →Estimation of the transition state position
14:5714:57, 19 May 2020 diff hist +232 MRD:at6318 →Transition State
14:5614:56, 19 May 2020 diff hist +191 MRD:at6318 →Transition State
14:5214:52, 19 May 2020 diff hist +554 MRD:01496292 →Reaction dynamics
14:4914:49, 19 May 2020 diff hist +116 MRD:01496292 →PES inspection
14:4714:47, 19 May 2020 diff hist +1,042 MRD:01496292 No edit summary
14:4014:40, 19 May 2020 diff hist +3 MRD:01496292 No edit summary
14:3814:38, 19 May 2020 diff hist +761 MRD:01496292 No edit summary
14:3214:32, 19 May 2020 diff hist +1 MRD:01496292 No edit summary
14:3114:31, 19 May 2020 diff hist +734 MRD:01496292 No edit summary
14:1814:18, 19 May 2020 diff hist +298 MRD:chl1718 04052020 →H + HF current
14:1414:14, 19 May 2020 diff hist +157 MRD:chl1718 04052020 →References
14:1214:12, 19 May 2020 diff hist +297 MRD:chl1718 04052020 →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.
14:1014:10, 19 May 2020 diff hist +212 MRD:chl1718 04052020 →H + HF
14:0814:08, 19 May 2020 diff hist +231 MRD:chl1718 04052020 →Locate the approximate position of the transition state.
14:0614:06, 19 May 2020 diff hist +332 MRD:chl1718 04052020 →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?
14:0314:03, 19 May 2020 diff hist +152 MRD:chl1718 04052020 →Transition State Theory
14:0214:02, 19 May 2020 diff hist +332 MRD:chl1718 04052020 →Transition State Theory
13:5913:59, 19 May 2020 diff hist +332 MRD:chl1718 04052020 →Reaction Table
13:5613:56, 19 May 2020 diff hist +78 MRD:chl1718 04052020 →Comment on how the mep and the trajectory you just calculated differ.
13:5313:53, 19 May 2020 diff hist +170 MRD:chl1718 04052020 →Comment on how the mep and the trajectory you just calculated differ.
13:5113:51, 19 May 2020 diff hist +38 MRD:chl1718 04052020 →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.
13:5013:50, 19 May 2020 diff hist +310 MRD:chl1718 04052020 →Transition State

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