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Results for Sna216 talk block log uploads logs

A user with 337 edits. Account created on 12 October 2016.

16:2116:21, 3 May 2019 diff hist +541 MRD: SA →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.
16:1316:13, 3 May 2019 diff hist −1 MRD: SA →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.
16:1216:12, 3 May 2019 diff hist +43 MRD: SA →Locate the approximate position of the transition state.
16:1216:12, 3 May 2019 diff hist +335 MRD: SA →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?
16:0816:08, 3 May 2019 diff hist −54 MRD: SA →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?
16:0516:05, 3 May 2019 diff hist −47 MRD: SA →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?
15:1715:17, 3 May 2019 diff hist −92 MRD: SA →Exercise 2: F - H - H system
15:0615:06, 3 May 2019 diff hist +98 MRD: SA →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.
15:0515:05, 3 May 2019 diff hist +96 MRD: SA →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?
15:0415:04, 3 May 2019 diff hist −1 MRD: SA →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 −359 MRD: SA →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.
15:0015:00, 3 May 2019 diff hist −2 MRD: SA →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?
14:5914:59, 3 May 2019 diff hist +424 MRD: SA →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?
14:4114:41, 3 May 2019 diff hist −462 MRD: SA →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?
14:3014:30, 3 May 2019 diff hist +222 MRD: SA →Comment on how the mep and the trajectory you just calculated differ.

21:5521:55, 30 April 2019 diff hist +5,076 N MRD: SA Created page with "== Introduction == == Exercise 1: H + H2 system == === On a potential energy surface diagram, how is the transition state mathematically defined? How can the transition stat..."
21:5021:50, 30 April 2019 diff hist +134 MRD:2019 →Locate the approximate position of the transition state. current
21:4621:46, 30 April 2019 diff hist +28 MRD:2019 No edit summary
21:4421:44, 30 April 2019 diff hist +68 MRD:2019 No edit summary
21:4321:43, 30 April 2019 diff hist 0 N File:Activation2s.png No edit summary current
21:4221:42, 30 April 2019 diff hist 0 N File:Activation1s.png No edit summary current
21:2321:23, 30 April 2019 diff hist +10 MRD:2019 →Report the activation energy for both reactions.
19:3119:31, 30 April 2019 diff hist +162 MRD:2019 No edit summary
19:1119:11, 30 April 2019 diff hist +4 MRD:2019 →Exercise 2: F - H - H system
19:1019:10, 30 April 2019 diff hist +46 MRD:2019 →Exercise 2: F - H - H system
19:0919:09, 30 April 2019 diff hist +24 MRD:2019 →Exercise 2: F - H - H system
19:0419:04, 30 April 2019 diff hist +570 MRD:2019 No edit summary
19:0219:02, 30 April 2019 diff hist 0 N File:HF H.png No edit summary current
19:0019:00, 30 April 2019 diff hist 0 N File:HH F.png No edit summary current
18:4318:43, 30 April 2019 diff hist +3,224 MRD:2019 No edit summary
18:4218:42, 30 April 2019 diff hist 0 N File:TS S.png No edit summary current
18:3818:38, 30 April 2019 diff hist +1,473 MRD:2019 No edit summary
17:1517:15, 30 April 2019 diff hist 0 MRD:2019 No edit summary
17:1517:15, 30 April 2019 diff hist +124 MRD:2019 No edit summary
17:1217:12, 30 April 2019 diff hist 0 N File:FHH dvt.png No edit summary current
17:1217:12, 30 April 2019 diff hist 0 N File:FHH surface.png No edit summary current
17:1117:11, 30 April 2019 diff hist +4,685 MRD:2019 No edit summary
16:5216:52, 30 April 2019 diff hist +8 MRD:2019 No edit summary
16:5116:51, 30 April 2019 diff hist 0 N File:Table5S.png No edit summary current
16:5116:51, 30 April 2019 diff hist 0 N File:Table4S.png No edit summary current
16:5116:51, 30 April 2019 diff hist 0 N File:Table3S.png No edit summary current
16:5016:50, 30 April 2019 diff hist 0 N File:Table2S.png No edit summary current
16:5016:50, 30 April 2019 diff hist 0 N File:Table1S.png No edit summary current
16:4716:47, 30 April 2019 diff hist +27 MRD:2019 →Comment on how the mep and the trajectory you just calculated differ.
16:4316:43, 30 April 2019 diff hist −20 MRD:2019 →EXERCISE 1: H + H2 system
16:4216:42, 30 April 2019 diff hist 0 File:Table5.png Sna216 uploaded a new version of File:Table5.png current
16:4116:41, 30 April 2019 diff hist 0 File:Table4.png Sna216 uploaded a new version of File:Table4.png current
16:4116:41, 30 April 2019 diff hist 0 File:Table3.png Sna216 uploaded a new version of File:Table3.png current
16:4116:41, 30 April 2019 diff hist 0 File:Table2.png Sna216 uploaded a new version of File:Table2.png current
16:4116:41, 30 April 2019 diff hist 0 File:Table1.png Sna216 uploaded a new version of File:Table1.png

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