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Results for Fdp18 talk block log uploads logs

A user with 555 edits. Account created on 6 February 2019.

07:2007:20, 27 May 2020 diff hist +484 MRD:01504509 No edit summary
07:1807:18, 27 May 2020 diff hist +124 MRD:01504509 →answer
07:1707:17, 27 May 2020 diff hist +229 MRD:01504509 →answer
07:1507:15, 27 May 2020 diff hist +230 MRD:01504509 →answer

17:4317:43, 24 May 2020 diff hist +452 MRD:jt3818 No edit summary current
17:4017:40, 24 May 2020 diff hist +190 MRD:jt3818 →Polanyi's rules
17:3817:38, 24 May 2020 diff hist +194 MRD:jt3818 →Reaction Dynamics
17:3517:35, 24 May 2020 diff hist +109 MRD:jt3818 →Activation Energies
17:3417:34, 24 May 2020 diff hist +203 MRD:jt3818 →Locating the Transition State
17:3017:30, 24 May 2020 diff hist +271 MRD:jt3818 →Transition State Theory
17:2717:27, 24 May 2020 diff hist +138 MRD:jt3818 →Reactive and Unreactive Trajectories
17:2217:22, 24 May 2020 diff hist +274 MRD:jt3818 →Trajectories from rAB = rBC to Locate the Transition State
17:2017:20, 24 May 2020 diff hist +376 MRD:jt3818 →Notation
17:1717:17, 24 May 2020 diff hist +206 MRD:jt3818 →Exercise 1
17:1417:14, 24 May 2020 diff hist +286 MRD:jt3818 →Transition State and the Potential Energy Surface
17:0317:03, 24 May 2020 diff hist +216 KM01494984 →Q2 current
17:0017:00, 24 May 2020 diff hist +386 MRD:ch6518 →Exercise 1: H + H2 system current
16:3716:37, 24 May 2020 diff hist +330 Mol rea dyn 01522737 →{{fontcolor1|blue|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
16:3516:35, 24 May 2020 diff hist +178 Mol rea dyn 01522737 →{{fontcolor1|blue|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.}}
16:3416:34, 24 May 2020 diff hist +169 Mol rea dyn 01522737 →{{fontcolor1|blue|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.}}
16:0716:07, 24 May 2020 diff hist +152 Mol rea dyn 01522737 →{{fontcolor1|blue|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.}}
16:0516:05, 24 May 2020 diff hist +244 Mol rea dyn 01522737 →{{fontcolor1|blue|Report the activation energy for both reactions.}}
16:0416:04, 24 May 2020 diff hist +192 Mol rea dyn 01522737 →{{fontcolor1|blue|Locate the approximate position of the transition state.}}
15:5915:59, 24 May 2020 diff hist +110 Mol rea dyn 01522737 →{{fontcolor1|blue|Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?}}
15:5715:57, 24 May 2020 diff hist +119 Mol rea dyn 01522737 →{{fontcolor1|blue|Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?}}
15:5615:56, 24 May 2020 diff hist +179 Mol rea dyn 01522737 →Setup a calculation where the initial positions correspond to the final positions of the trajectory you calculated above, the same final momenta values but with their signs reversed. What do you observe?
15:5115:51, 24 May 2020 diff hist +325 Mol rea dyn 01522737 →{{fontcolor1|blue|Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with a “Internuclear Distances vs Time” plot or a relevant trajectory.}}
15:5015:50, 24 May 2020 diff hist +678 Mol rea dyn 01522737 →{{fontcolor1|blue|Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with a “Internuclear Distances vs Time” plot or a relevant trajectory.}}
15:4315:43, 24 May 2020 diff hist +340 Mol rea dyn 01522737 →{{fontcolor1|blue|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?}}
15:4015:40, 24 May 2020 diff hist +225 Mol rea dyn 01522737 →{{fontcolor1|blue|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?}}
15:2315:23, 24 May 2020 diff hist +285 MRD:01503585 yulong →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. current
15:1915:19, 24 May 2020 diff hist +119 MRD:01503585 yulong →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.
15:1915:19, 24 May 2020 diff hist +276 MRD:01503585 yulong →For reaction H + HF
15:1515:15, 24 May 2020 diff hist +502 MRD:01503585 yulong →Question 8: Report the activation energy for both reactions.kJ/mol
15:1315:13, 24 May 2020 diff hist +208 MRD:01503585 yulong →Question 7: Locate the approximate position of the transition state.
15:1215:12, 24 May 2020 diff hist +245 MRD:01503585 yulong →EXERCISE 2: F - H - H system
15:1015:10, 24 May 2020 diff hist +157 MRD:01503585 yulong →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?
15:0815:08, 24 May 2020 diff hist +434 MRD:01503585 yulong →Question 5: Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
15:0315:03, 24 May 2020 diff hist +174 MRD:01503585 yulong /* 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...
14:5814:58, 24 May 2020 diff hist +387 MRD:01503585 yulong →Question 3: Comment on how the mep and the trajectory you just calculated differ.
14:5214:52, 24 May 2020 diff hist +476 MRD:01503585 yulong →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.
14:5014:50, 24 May 2020 diff hist +229 MRD:01503585 yulong →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?
14:4514:45, 24 May 2020 diff hist +154 MRD:01503585 yulong →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?
14:1414:14, 24 May 2020 diff hist +313 MRD:01567335 No edit summary current
14:1114:11, 24 May 2020 diff hist +163 MRD:01567335 →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.
14:0914:09, 24 May 2020 diff hist +110 MRD:01567335 →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.
14:0814:08, 24 May 2020 diff hist +630 MRD:01567335 →Report the activation energy for both reactions
14:0414:04, 24 May 2020 diff hist +354 MRD:01567335 →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?
14:0114:01, 24 May 2020 diff hist +123 MRD:01567335 →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?
13:5813:58, 24 May 2020 diff hist +445 MRD:01567335 →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?

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