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User contributions for Ng611

Results for Ng611 talk block log uploads logs

A user with 1,529 edits. Account created on 27 October 2014.

17:0517:05, 7 July 2020 diff hist +1,789 MRD:01502946 No edit summary current Tag: Visual edit

22:4822:48, 25 June 2020 diff hist +1,043 MRD:01502997 No edit summary current Tag: Visual edit
22:3622:36, 25 June 2020 diff hist +851 MRD:01508310 No edit summary current Tag: Visual edit
22:2422:24, 25 June 2020 diff hist +404 MRD:SMYM No edit summary current Tag: Visual edit
22:1822:18, 25 June 2020 diff hist +711 MRD:01566447 No edit summary current Tag: Visual edit
22:0722:07, 25 June 2020 diff hist +847 MRD01506162 No edit summary current Tag: Visual edit
21:2621:26, 25 June 2020 diff hist +216 MRD01506162 No edit summary Tag: Visual edit
21:2321:23, 25 June 2020 diff hist +1,037 MRD:aec 18 No edit summary current Tag: Visual edit
21:1221:12, 25 June 2020 diff hist +996 MRD:cb5418 →EXERCISE 1: H + H2 system current Tag: Visual edit
21:0121:01, 25 June 2020 diff hist +1,373 MRD:kb4817 No edit summary current Tag: Visual edit
20:4420:44, 25 June 2020 diff hist +747 MRD:01532430mrd →MRD:01532430 current Tag: Visual edit
20:3120:31, 25 June 2020 diff hist +554 MRD:yr2comptb1217 →EXERCISE 1: H + H2 system current Tag: Visual edit

16:2516:25, 1 June 2020 diff hist +4 MRD:RGF →Potential Energy Surface Plots and Transition States current Tag: Visual edit
16:2516:25, 1 June 2020 diff hist +890 MRD:RGF →Molecular Reaction Dynamics for Triatomic Systems Tag: Visual edit
16:1116:11, 1 June 2020 diff hist +158 MRD:me1218 →Exercise 1 - (H + H2 System) current Tag: Visual edit
16:0916:09, 1 June 2020 diff hist +945 MRD:me1218 →Molecular Reaction Dynamics Lab 2020 Tag: Visual edit
15:5415:54, 1 June 2020 diff hist +343 MRD:hz7718 →Translational energy VS Vibrational Energy current Tag: Visual edit
15:5015:50, 1 June 2020 diff hist +343 MRD:hz7718 →Activation Energy Tag: Visual edit
15:4615:46, 1 June 2020 diff hist +137 MRD:hz7718 →PES inspection Tag: Visual edit
15:4115:41, 1 June 2020 diff hist +109 MRD:hz7718 →Transition State Theory Tag: Visual edit
15:3815:38, 1 June 2020 diff hist +245 MRD:hz7718 →Transition state Tag: Visual edit

18:0318:03, 22 May 2020 diff hist +200 MRD:yh13018 →Explanations and possible answers to the questions current
18:0118:01, 22 May 2020 diff hist +220 MRD:yh13018 →question 10: 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.
17:5917:59, 22 May 2020 diff hist +241 MRD:yh13018 →question 9: 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.
17:5717:57, 22 May 2020 diff hist +127 MRD:yh13018 →question 8: Report the activation energy for both reactions.
17:5617:56, 22 May 2020 diff hist +207 MRD:yh13018 →question 7: Locate the approximate position of the transition state
17:5517:55, 22 May 2020 diff hist +81 MRD:yh13018 →Question 6: 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?
17:5517:55, 22 May 2020 diff hist +209 MRD:yh13018 →Question 5: Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
17:5417:54, 22 May 2020 diff hist +242 MRD:yh13018 /* Question 4: 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 tab...
17:5217:52, 22 May 2020 diff hist +76 MRD:yh13018 →Question 3: Comment on how the mep and the trajectory you just calculated differ.
17:5117:51, 22 May 2020 diff hist +148 MRD:yh13018 →Question 2: 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.
17:5017:50, 22 May 2020 diff hist +267 MRD:yh13018 →Question 1: 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?
17:4617:46, 22 May 2020 diff hist +208 MRD:cd1618 No edit summary current
17:4517:45, 22 May 2020 diff hist +109 MRD:cd1618 →Questions and Answers
17:4417:44, 22 May 2020 diff hist +673 MRD:cd1618 →Questions and Answers
17:4017:40, 22 May 2020 diff hist +446 MRD:cd1618 →Questions and Answers
17:3817:38, 22 May 2020 diff hist +219 MRD:cd1618 →Questions and Answers
17:3417:34, 22 May 2020 diff hist +202 MRD:01497384 No edit summary current
17:3317:33, 22 May 2020 diff hist +149 MRD:01497384 →Polanyi's empirical rule
17:3117:31, 22 May 2020 diff hist +182 MRD:01497384 →Mechanism of energy release
17:3017:30, 22 May 2020 diff hist +80 MRD:01497384 →Activation energy
17:2917:29, 22 May 2020 diff hist +251 MRD:01497384 →Activation energy
17:2817:28, 22 May 2020 diff hist +408 MRD:01497384 →Approximate TS position
17:2517:25, 22 May 2020 diff hist +157 MRD:01497384 →Transition State Theory
17:2317:23, 22 May 2020 diff hist +85 MRD:01497384 →Comparison between Dynamics and MEP trajectories
17:2117:21, 22 May 2020 diff hist +140 MRD:01497384 →Locating the transition state
17:1817:18, 22 May 2020 diff hist +102 MRD:01497384 →Dynamics from the transition state region

20:4420:44, 18 May 2020 diff hist +241 MRD:01340400 →Modelling a H + H2 system current
20:4320:43, 18 May 2020 diff hist +265 MRD:01340400 →Reaction Dynamics
20:4120:41, 18 May 2020 diff hist +229 MRD:01340400 →Modelling F-H-H Systems

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