User contributions for Fdp18
24 May 2020
- 13:5613:56, 24 May 2020 diff hist +262 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?
- 13:5313:53, 24 May 2020 diff hist +140 MRD:01567335 →Comment on how the mep and the trajectory you just calculated differ
- 13:5313:53, 24 May 2020 diff hist +710 MRD:01567335 →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
- 13:4813:48, 24 May 2020 diff hist +10 MRD:01567335 →Exercise 1
- 13:4313:43, 24 May 2020 diff hist +796 MRD:01567335 →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?
- 11:5211:52, 24 May 2020 diff hist +551 MRD:hs4018 mrd →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
- 11:5011:50, 24 May 2020 diff hist +144 MRD:hs4018 mrd /* Identify a set of initial conditions that results in a reactive trajectory for the F + H2, and look at the “Animation” and “Momenta vs Time”. In light of the fact that energy is conserved, discuss the mechanism of release of the reaction ene...
- 11:4811:48, 24 May 2020 diff hist +311 MRD:hs4018 mrd →Locate the approximate position of the transition state and the activation energies.
- 11:4611:46, 24 May 2020 diff hist +312 MRD:hs4018 mrd →Locate the approximate position of the transition state and the activation energies.
- 11:4411:44, 24 May 2020 diff hist +149 MRD:hs4018 mrd →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?
- 11:4311:43, 24 May 2020 diff hist +164 MRD:hs4018 mrd →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?
- 11:4211:42, 24 May 2020 diff hist +363 MRD:hs4018 mrd →Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
- 11:4011:40, 24 May 2020 diff hist +133 MRD:hs4018 mrd →Complete the table 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?
- 11:3811:38, 24 May 2020 diff hist +301 MRD:hs4018 mrd →Comment on how the mep and the trajectory you just calculated differ.
- 11:3711:37, 24 May 2020 diff hist +164 MRD:hs4018 mrd →Comment on how the mep and the trajectory you just calculated differ.
- 11:3611:36, 24 May 2020 diff hist +440 MRD:hs4018 mrd →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.
- 11:3311:33, 24 May 2020 diff hist +274 MRD:hs4018 mrd →Exercise 1: A H2 + H System
- 11:2911:29, 24 May 2020 diff hist +286 MRD:yy11518 →Q10: 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
- 11:2711:27, 24 May 2020 diff hist +245 MRD:yy11518 →Q10: 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.
- 11:2311:23, 24 May 2020 diff hist +275 MRD:yy11518 →Q8: Report the activation energy for both reactions.
- 11:2211:22, 24 May 2020 diff hist +211 MRD:yy11518 →Q8: Report the activation energy for both reactions.
- 11:1911:19, 24 May 2020 diff hist +219 MRD:yy11518 →Q7: Locate the approximate position of the transition state.
- 11:1911:19, 24 May 2020 diff hist +307 MRD:yy11518 →EXERCISE 2: F - H - H system
- 11:1511:15, 24 May 2020 diff hist +116 MRD:yy11518 →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?
- 11:1511:15, 24 May 2020 diff hist +263 MRD:yy11518 →Q5: Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
- 11:1311:13, 24 May 2020 diff hist +118 MRD:yy11518 →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?
- 11:1211:12, 24 May 2020 diff hist +229 MRD:yy11518 →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?
- 11:1011:10, 24 May 2020 diff hist +380 MRD:yy11518 →Q3: Comment on how the mep and the trajectory you just calculated differ.
- 11:0711:07, 24 May 2020 diff hist +249 MRD:yy11518 →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.
- 11:0511:05, 24 May 2020 diff hist +407 MRD:yy11518 →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?
- 11:0211:02, 24 May 2020 diff hist +593 MRD:yy11518 →EXERCISE 1: H + H2 system
- 10:5510:55, 24 May 2020 diff hist +173 01485762jy No edit summary current
- 10:5210:52, 24 May 2020 diff hist +202 01485762jy →References
- 10:5110:51, 24 May 2020 diff hist +382 01485762jy →Answer 10:
- 10:4910:49, 24 May 2020 diff hist +361 01485762jy →Answer 10:
- 10:4610:46, 24 May 2020 diff hist +251 01485762jy →Answer 8:
- 09:4409:44, 24 May 2020 diff hist +122 01485762jy →Answer 6:
- 09:4209:42, 24 May 2020 diff hist +271 01485762jy →EXERCISE 2: F - H - H system
- 09:4009:40, 24 May 2020 diff hist +138 01485762jy →Answer 5:
- 09:3909:39, 24 May 2020 diff hist +232 01485762jy →Answer 5:
- 09:3709:37, 24 May 2020 diff hist +323 01485762jy →Answer 5:
- 09:3409:34, 24 May 2020 diff hist +250 01485762jy →Answer 4:
- 09:3109:31, 24 May 2020 diff hist +165 01485762jy →Answer 4:
- 09:3009:30, 24 May 2020 diff hist +186 01485762jy →Question 3 (Calculating the reaction path):
- 09:2909:29, 24 May 2020 diff hist +322 01485762jy →Answer 3:
- 09:2609:26, 24 May 2020 diff hist +331 01485762jy →Answer 2:
- 09:2209:22, 24 May 2020 diff hist +250 01485762jy →Answer 1:
- 09:1909:19, 24 May 2020 diff hist +161 01485762jy →Answer 1:
- 08:5708:57, 24 May 2020 diff hist +387 MRD:APP5718 →Activation Energy for both reactions current
- 08:5308:53, 24 May 2020 diff hist +171 MRD:APP5718 →Position of the transition state