User contributions for Sf3014

28 May 2019

• 22:3822:38, 28 May 2019 diff hist +2 MRD:hm1017 →Trajectories from r1 = r2: locating the transition state
• 22:3722:37, 28 May 2019 diff hist +38 MRD:hm1017 →Trajectories from r1 = r2: locating the transition state
• 22:3622:36, 28 May 2019 diff hist +134 MRD:hm1017 →Trajectories from r1 = r2: locating the transition state
• 22:1622:16, 28 May 2019 diff hist +261 MRD:lxr0627 →EXERCISE 2: F - H - H system
• 22:1022:10, 28 May 2019 diff hist +159 MRD:lxr0627 →EXERCISE 2: F - H - H system
• 22:0622:06, 28 May 2019 diff hist +163 MRD:lxr0627 →EXERCISE 2: F - H - H system
• 22:0422:04, 28 May 2019 diff hist +232 MRD:lxr0627 →EXERCISE 2: F - H - H system
• 21:5821:58, 28 May 2019 diff hist +21 MRD:lxr0627 →EXERCISE 1: H + H2 system
• 21:5621:56, 28 May 2019 diff hist +444 MRD:lxr0627 →EXERCISE 1: H + H2 system
• 21:4821:48, 28 May 2019 diff hist +478 MRD:lxr0627 →EXERCISE 1: H + H2 system
• 21:3121:31, 28 May 2019 diff hist +253 MRD:lxr0627 →EXERCISE 1: H + H2 system
• 21:2721:27, 28 May 2019 diff hist +88 MRD:lxr0627 →EXERCISE 1: H + H2 system
• 21:2121:21, 28 May 2019 diff hist +233 MRD:lxr0627 →EXERCISE 1: H + H2 system

22 May 2019

• 12:2312:23, 22 May 2019 diff hist +270 MRD:by1517 →Reaction dynamics current
• 12:1412:14, 22 May 2019 diff hist +206 MRD:by1517 →Reaction dynamics
• 12:0912:09, 22 May 2019 diff hist +457 MRD:by1517 →PES inspection
• 11:5811:58, 22 May 2019 diff hist +252 MRD:by1517 →Reactive and unreactive trajectories:
• 08:5708:57, 22 May 2019 diff hist +193 MRD:by1517 →Reaction path
• 08:5308:53, 22 May 2019 diff hist −668 MRD:by1517 No edit summary

21 May 2019

• 21:1121:11, 21 May 2019 diff hist 0 MRD:by1517 Undo revision 788211 by Sf3014 (talk)
• 21:1021:10, 21 May 2019 diff hist 0 MRD:by1517 Undo revision 773740 by By1517 (talk)
• 20:5320:53, 21 May 2019 diff hist +161 MRD:dhk3517 →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
• 20:4920:49, 21 May 2019 diff hist −43 MRD:dhk3517 →8. Report the activation energy for both reactions.
• 20:4720:47, 21 May 2019 diff hist +133 MRD:dhk3517 →7. Locate the approximate position of the transition state.
• 20:4620:46, 21 May 2019 diff hist +1 MRD:dhk3517 →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?
• 20:4420:44, 21 May 2019 diff hist +334 MRD:dhk3517 →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?
• 20:3920:39, 21 May 2019 diff hist −2 MRD:dhk3517 →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?
• 20:3820:38, 21 May 2019 diff hist +207 MRD:dhk3517 →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?
• 20:3520:35, 21 May 2019 diff hist +16 MRD:dhk3517 →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 table?
• 20:3420:34, 21 May 2019 diff hist +259 MRD:dhk3517 →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 table?
• 20:2720:27, 21 May 2019 diff hist +53 MRD:dhk3517 →3. Comment on how the mep and the trajectory you just calculated differ.
• 20:2620:26, 21 May 2019 diff hist +177 MRD:dhk3517 →3. Comment on how the mep and the trajectory you just calculated differ.
• 20:1920:19, 21 May 2019 diff hist +168 MRD:dhk3517 →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.
• 20:1520:15, 21 May 2019 diff hist +120 MRD:dhk3517 →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?
• 20:1220:12, 21 May 2019 diff hist +34 MRD:dhk3517 →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?
• 20:0320:03, 21 May 2019 diff hist +236 MRD:dhk3517 →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?
• 19:5519:55, 21 May 2019 diff hist +171 MRD:dhk3517 →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?
• 17:4017:40, 21 May 2019 diff hist +783 Talk:MRD:01389684 →F-H-H System current
• 17:3617:36, 21 May 2019 diff hist +390 Talk:MRD:01389684 →Transition State Properties
• 17:3417:34, 21 May 2019 diff hist +683 Talk:MRD:01389684 →Transition State Properties
• 12:3612:36, 21 May 2019 diff hist +222 MRD:im3117 →Task 5 current
• 12:2412:24, 21 May 2019 diff hist +176 MRD:im3117 →Task 4
• 12:1912:19, 21 May 2019 diff hist +27 MRD:im3117 →Task 4
• 12:1912:19, 21 May 2019 diff hist +228 MRD:im3117 →Task 4
• 12:1312:13, 21 May 2019 diff hist +153 MRD:im3117 →Task 3
• 12:1112:11, 21 May 2019 diff hist +199 MRD:im3117 →Task 2
• 12:0812:08, 21 May 2019 diff hist 0 MRD:im3117 →Task 1
• 12:0712:07, 21 May 2019 diff hist +183 MRD:im3117 →Task 1
• 12:0112:01, 21 May 2019 diff hist +390 MRD:im3117 →Task 5
• 11:4811:48, 21 May 2019 diff hist +16 MRD:im3117 →Task 4