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User contributions for Jc6116

Results for Jc6116 talk block log uploads logs

A user with 565 edits. Account created on 12 March 2018.

15:2715:27, 3 May 2019 diff hist +110 MRD:jc6116 →Q9 :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.
15:2415:24, 3 May 2019 diff hist 0 MRD:jc6116 /* Q6: 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? Locate the approximate p...
15:0415:04, 3 May 2019 diff hist +7 MRD:jc6116 →Q1: 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?
15:0315:03, 3 May 2019 diff hist +134 MRD:jc6116 →Molecule dynamic reaction
15:0315:03, 3 May 2019 diff hist +15 MRD:jc6116 →Question
15:0215:02, 3 May 2019 diff hist +19 MRD:jc6116 →Q5: State what are the main assumptions of Transition State Theory. Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
14:5314:53, 3 May 2019 diff hist +2 MRD:jc6116 →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.
14:5314:53, 3 May 2019 diff hist +43 MRD:jc6116 →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.
14:5114:51, 3 May 2019 diff hist −1 MRD:jc6116 →Q1: 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?
14:4314:43, 3 May 2019 diff hist +8 MRD:jc6116 →Q1: 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?
14:4214:42, 3 May 2019 diff hist +30 MRD:jc6116 →Q1: 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?
14:4114:41, 3 May 2019 diff hist 0 N File:Q1 1 jc6116.PNG No edit summary current
14:4114:41, 3 May 2019 diff hist 0 N File:Q1 2 jc6116.PNG No edit summary current
14:4114:41, 3 May 2019 diff hist −527 MRD:jc6116 →Q1: 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?
14:3014:30, 3 May 2019 diff hist +42 MRD:jc6116 →Q1: 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?
14:2714:27, 3 May 2019 diff hist 0 N File:Intro jc6116.PNG No edit summary current
14:2014:20, 3 May 2019 diff hist +74 MRD:jc6116 →Q9 :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.
14:1114:11, 3 May 2019 diff hist +2 MRD:jc6116 →Q9 :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.
14:0214:02, 3 May 2019 diff hist +14 MRD:zl6417 →Molecular Reaction Dynamics
13:4213:42, 3 May 2019 diff hist +20 MRD:jc6116 →Q9 :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.
13:4013:40, 3 May 2019 diff hist +3 MRD:jc6116 →Q9 :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.
13:4013:40, 3 May 2019 diff hist 0 N File:Q9 Contour 1s 1 jc6116.PNG No edit summary current
13:3013:30, 3 May 2019 diff hist 0 MRD:jc6116 →Q9 :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.
13:3013:30, 3 May 2019 diff hist +4 MRD:jc6116 →Q9 :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.
13:2913:29, 3 May 2019 diff hist 0 N File:Q9 Contour 2s jc6116.PNG No edit summary current
13:2913:29, 3 May 2019 diff hist 0 N File:Q2 Contour 2u jc6116.PNG No edit summary current
13:1813:18, 3 May 2019 diff hist −2 MRD:jc6116 →Q7 :Report the activation energy for both reactions.
13:1413:14, 3 May 2019 diff hist −1 MRD:jc6116 →Q9 :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.
13:1113:11, 3 May 2019 diff hist 0 N File:Q9 Contour 1u jc6116.PNG No edit summary current
13:1013:10, 3 May 2019 diff hist +337 MRD:jc6116 →Q9 :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.
13:0813:08, 3 May 2019 diff hist +240 MRD:jc6116 →Q9 :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.
13:0013:00, 3 May 2019 diff hist +21 MRD:jc6116 →Q9 :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.
12:5812:58, 3 May 2019 diff hist +61 MRD:jc6116 →Q9 :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.
12:5112:51, 3 May 2019 diff hist +161 MRD:jc6116 →Hammond postulate
12:3812:38, 3 May 2019 diff hist +4 MRD:jc6116 →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.
12:3612:36, 3 May 2019 diff hist −15 MRD:jc6116 →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.
12:3212:32, 3 May 2019 diff hist 0 N File:Q2 Contour jc6116.PNG No edit summary current
12:3212:32, 3 May 2019 diff hist 0 N File:Q2 Internuclear jc6116.PNG No edit summary current
12:1812:18, 3 May 2019 diff hist −2 MRD:jc6116 →Q9 :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.
12:1712:17, 3 May 2019 diff hist +8 MRD:jc6116 →Q9 :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.
12:1612:16, 3 May 2019 diff hist 0 N File:Q9 Contour 1 jc6116.PNG No edit summary current
12:1612:16, 3 May 2019 diff hist +503 MRD:jc6116 →Q9 :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.
12:0912:09, 3 May 2019 diff hist +4 MRD:jc6116 →Q8 :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.
10:1410:14, 3 May 2019 diff hist −24 MRD:jc6116 →Q4 :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 table?

20:1520:15, 2 May 2019 diff hist 0 N File:Q5 Surface jc6116.PNG No edit summary current
20:1520:15, 2 May 2019 diff hist +98 MRD:jc6116 /* Q6: 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? Locate the approximate p...
19:4419:44, 2 May 2019 diff hist +33 MRD:jc6116 →Introduction
19:2419:24, 2 May 2019 diff hist 0 MRD:jc6116 →Q8 :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.
19:2419:24, 2 May 2019 diff hist +260 MRD:jc6116 →Exercise : F - H - H system
19:2219:22, 2 May 2019 diff hist +1 MRD:jc6116 →Q8 :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.

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