Jump to content

User contributions for Az916

Results for Az916 talk block log uploads logs

A user with 323 edits. Account created on 20 March 2017.

15:1015:10, 4 May 2018 diff hist 0 MRD:az916 →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
15:1015:10, 4 May 2018 diff hist 0 MRD:az916 →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
15:1015:10, 4 May 2018 diff hist +1 MRD:az916 →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
15:0915:09, 4 May 2018 diff hist 0 MRD:az916 →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
15:0915:09, 4 May 2018 diff hist 0 MRD:az916 →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
15:0815:08, 4 May 2018 diff hist +67 MRD:az916 No edit summary
14:5514:55, 4 May 2018 diff hist +1 MRD:az916 →Molecular Reaction Dynamics
14:5414:54, 4 May 2018 diff hist +883 MRD:az916 →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
14:4414:44, 4 May 2018 diff hist 0 MRD:az916 →8. Report the activation energy for both reactions
14:4314:43, 4 May 2018 diff hist −17 MRD:az916 →5. 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?
14:4314:43, 4 May 2018 diff hist +45 MRD:az916 →5. 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?
14:3814:38, 4 May 2018 diff hist +14 MRD:az916 →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
14:3714:37, 4 May 2018 diff hist 0 MRD:az916 →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
14:3714:37, 4 May 2018 diff hist 0 MRD:az916 →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
14:3614:36, 4 May 2018 diff hist 0 MRD:az916 →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
14:3614:36, 4 May 2018 diff hist +343 MRD:az916 →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
14:3514:35, 4 May 2018 diff hist −362 MRD:az916 →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
14:3014:30, 4 May 2018 diff hist 0 MRD:az916 /* 4. Complete the table by adding a column with the total energy, and another column reporting if the trajectory is reactive or unreactive. For each set of initial conditions, provide a plot of the trajectory and a small description for what happens a...
14:2914:29, 4 May 2018 diff hist +2 MRD:az916 /* 1. What value do the different components of the gradient of the potential energy surface have at a minimum and at a transition structure? Briefly explain how minima and transition structures can be distinguished using the curvature of the potential...
14:2914:29, 4 May 2018 diff hist −2 MRD:az916 /* 1. What value do the different components of the gradient of the potential energy surface have at a minimum and at a transition structure? Briefly explain how minima and transition structures can be distinguished using the curvature of the potential...
14:2314:23, 4 May 2018 diff hist +19 MRD:az916 →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
14:2114:21, 4 May 2018 diff hist 0 MRD:az916 →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
14:2114:21, 4 May 2018 diff hist 0 MRD:az916 →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
14:1814:18, 4 May 2018 diff hist +11 MRD:az916 →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
14:1514:15, 4 May 2018 diff hist +682 MRD:az916 →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
14:1514:15, 4 May 2018 diff hist 0 N File:Fig19az916.png No edit summary current
14:1414:14, 4 May 2018 diff hist 0 N File:Fig18az916.png No edit summary current

10:3610:36, 2 May 2018 diff hist 0 MRD:az916 →8. Report the activation energy for both reactions
10:3610:36, 2 May 2018 diff hist 0 MRD:az916 →8. Report the activation energy for both reactions
10:3510:35, 2 May 2018 diff hist 0 MRD:az916 →8. Report the activation energy for both reactions
10:3510:35, 2 May 2018 diff hist −2 MRD:az916 →3. Comment on how the mep and the trajectory you just calculated [dynamics] differ
10:3410:34, 2 May 2018 diff hist +2 MRD:az916 →3. Comment on how the mep and the trajectory you just calculated [dynamics] differ
10:3410:34, 2 May 2018 diff hist 0 MRD:az916 →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
10:3310:33, 2 May 2018 diff hist −3 MRD:az916 →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
10:3310:33, 2 May 2018 diff hist 0 MRD:az916 →9. In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. How could this be confirmed experimentally?
10:3210:32, 2 May 2018 diff hist 0 MRD:az916 →8. Report the activation energy for both reactions
10:3210:32, 2 May 2018 diff hist 0 MRD:az916 →8. Report the activation energy for both reactions
10:3110:31, 2 May 2018 diff hist 0 MRD:az916 →8. Report the activation energy for both reactions
10:3110:31, 2 May 2018 diff hist 0 MRD:az916 →8. Report the activation energy for both reactions
10:3010:30, 2 May 2018 diff hist −3 MRD:az916 →8. Report the activation energy for both reactions
10:3010:30, 2 May 2018 diff hist −3 MRD:az916 →7. Locate the approximate position of the transition state
10:2910:29, 2 May 2018 diff hist 0 MRD:az916 /* 4. Complete the table by adding a column with the total energy, and another column reporting if the trajectory is reactive or unreactive. For each set of initial conditions, provide a plot of the trajectory and a small description for what happens a...
10:2910:29, 2 May 2018 diff hist −18 MRD:az916 →3. Comment on how the mep and the trajectory you just calculated [dynamics] differ
10:2710:27, 2 May 2018 diff hist +3 MRD:az916 →3. Comment on how the mep and the trajectory you just calculated [dynamics] differ
10:2610:26, 2 May 2018 diff hist +12 MRD:az916 →3. Comment on how the mep and the trajectory you just calculated [dynamics] differ
10:2310:23, 2 May 2018 diff hist −1 MRD:az916 →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.
10:2310:23, 2 May 2018 diff hist 0 MRD:az916 →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.
10:2210:22, 2 May 2018 diff hist 0 MRD:az916 /* 1. What value do the different components of the gradient of the potential energy surface have at a minimum and at a transition structure? Briefly explain how minima and transition structures can be distinguished using the curvature of the potential...
10:2210:22, 2 May 2018 diff hist +1,873 MRD:az916 →EXERCISE 2: F - H - H system
10:2210:22, 2 May 2018 diff hist 0 N File:Fig17az916.png No edit summary current

Retrieved from "https://chemwiki.ch.ic.ac.uk/wiki/Special:Contributions/Az916"