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User contributions for Ms4516

Results for Ms4516 talk block log uploads logs

A user with 175 edits. Account created on 20 March 2017.

17:0017:00, 18 May 2018 diff hist +1 MRD:ms4516 →Q: 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? current
17:0017:00, 18 May 2018 diff hist +1 MRD:ms4516 →Q: 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.
16:5916:59, 18 May 2018 diff hist +106 MRD:ms4516 →Q: 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.
16:5816:58, 18 May 2018 diff hist +20 MRD:ms4516 →Q: 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. Tag: Visual edit
16:5816:58, 18 May 2018 diff hist +106 MRD:ms4516 →Q: 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?
16:5616:56, 18 May 2018 diff hist −37 MRD:ms4516 No edit summary Tag: Visual edit: Switched
16:4916:49, 18 May 2018 diff hist +113 MRD:ms4516 →Q: 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.
16:4616:46, 18 May 2018 diff hist +505 MRD:ms4516 →Q: 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. Tag: Visual edit
16:3716:37, 18 May 2018 diff hist +642 MRD:ms4516 →Q: 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. Tag: Visual edit
16:2916:29, 18 May 2018 diff hist +146 MRD:ms4516 No edit summary Tag: Visual edit
16:2416:24, 18 May 2018 diff hist +52 MRD:ms4516 →Q: Setup a calculation starting on the side of the reactants of F + H2, at the bottom of the well rHH = 0.74, with a momentum pFH = -0.5, and explore several values of pHH in the range -3 to 3 (explore values also close to these limits). What d Tag: Visual edit
16:1916:19, 18 May 2018 diff hist +70 MRD:ms4516 →Q: Setup a calculation starting on the side of the reactants of F + H2, at the bottom of the well rHH = 0.74, with a momentum pFH = -0.5, and explore several values of pHH in the range -3 to 3 (explore values also close to these limits). What d Tag: Visual edit
16:1816:18, 18 May 2018 diff hist +179 MRD:ms4516 /* Q: Setup a calculation starting on the side of the reactants of F + H2, at the bottom of the well rHH = 0.74, with a momentum pFH = -0.5, and explore several values of pHH in the range -3 to 3 (explore values also close to these limits). What do...
16:1716:17, 18 May 2018 diff hist 0 N File:Ex 2f (p -3).png No edit summary current
16:1716:17, 18 May 2018 diff hist 0 N File:Ex 2f (p -3.1).png No edit summary current
16:1716:17, 18 May 2018 diff hist 0 N File:Ex 2f (p 0).png No edit summary current
16:1616:16, 18 May 2018 diff hist 0 N File:Ex 2f (p 3.1).png No edit summary current
16:1616:16, 18 May 2018 diff hist 0 N File:Ex 2f (p 3).png No edit summary current
16:1616:16, 18 May 2018 diff hist 0 N File:Ex 2f (p 1.5).png No edit summary current
16:1516:15, 18 May 2018 diff hist 0 N File:Ex 2f (p -1.5).png No edit summary current
16:1516:15, 18 May 2018 diff hist +1,850 MRD:ms4516 →Q: 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 pote Tag: Visual edit
15:5615:56, 18 May 2018 diff hist −693 MRD:ms4516 →Exercise 1
15:5515:55, 18 May 2018 diff hist +26 MRD:ms4516 /* Q: 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...
15:5315:53, 18 May 2018 diff hist +153 MRD:ms4516 →Exercise 1 Tag: Visual edit
15:5115:51, 18 May 2018 diff hist +15 MRD:ms4516 →Exercise 1
15:4915:49, 18 May 2018 diff hist +131 MRD:ms4516 →Exercise 1 Tag: Visual edit
15:4715:47, 18 May 2018 diff hist +71 MRD:ms4516 No edit summary
15:4215:42, 18 May 2018 diff hist +124 MRD:ms4516 →Q: 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 pote Tag: Visual edit
15:3215:32, 18 May 2018 diff hist +19 MRD:ms4516 →Q: Locate the approximate position of the transition state. Tag: Visual edit
15:3115:31, 18 May 2018 diff hist +67 MRD:ms4516 →Q: 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. Tag: Visual edit
15:3015:30, 18 May 2018 diff hist +16 MRD:ms4516 →Q: Locate the approximate position of the transition state. Tag: Visual edit
15:2915:29, 18 May 2018 diff hist −6 MRD:ms4516 →Q: 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. Tag: Visual edit
15:1815:18, 18 May 2018 diff hist +610 MRD:ms4516 →Q: 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. Tag: Visual edit
15:0915:09, 18 May 2018 diff hist +35 MRD:ms4516 →Q: 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.
15:0715:07, 18 May 2018 diff hist 0 N File:Ex 2 last (TS)ms4516.png No edit summary current
15:0315:03, 18 May 2018 diff hist +10 MRD:ms4516 →Q: In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. How could this be confirmed experimentally? Tag: Visual edit
14:3814:38, 18 May 2018 diff hist +513 MRD:ms4516 →Exercise 1 Tag: Visual edit
14:1214:12, 18 May 2018 diff hist +1,274 MRD:ms4516 No edit summary Tag: Visual edit
13:4813:48, 18 May 2018 diff hist −20 MRD:ms4516 No edit summary
13:4613:46, 18 May 2018 diff hist +49 MRD:ms4516 →Q: Comment on how the mep and the trajectory you just calculated differ.
13:4313:43, 18 May 2018 diff hist +18 MRD:ms4516 →Q: 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.
13:3813:38, 18 May 2018 diff hist −8 MRD:ms4516 →Exercise 1 Tag: Visual edit
13:3713:37, 18 May 2018 diff hist +41 MRD:ms4516 →Q: Identify a set of initial conditions that results in a reactive trajectory for the F + H2, and look at the “Animation” and “Internuclear Momenta vs Time”.
13:3713:37, 18 May 2018 diff hist 0 N File:Ex 2e (contour F H2)ms4516.png No edit summary current
13:3613:36, 18 May 2018 diff hist +963 MRD:ms4516 →Q: Report the activation energy for both reactions. Tag: Visual edit
12:5012:50, 18 May 2018 diff hist +54 MRD:ms4516 →H2 + F -> H + HF Tag: Visual edit
12:4912:49, 18 May 2018 diff hist 0 MRD:ms4516 →H2 + F -> H + HF
12:4812:48, 18 May 2018 diff hist +36 MRD:ms4516 No edit summary
12:4812:48, 18 May 2018 diff hist +768 MRD:ms4516 →Q: Report the activation energy for both reactions. Tag: Visual edit
12:4612:46, 18 May 2018 diff hist 0 N File:Ex 2d (energy)ms4516.png No edit summary current

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