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User contributions for Hk3918

Results for Hk3918 talk block log uploads logs

A user with 224 edits. Account created on 13 March 2019.

22:1822:18, 15 May 2020 diff hist +1 MRD:01524831.molecularreactiondynamics →Report the activation energy for both reactions. Tag: Visual edit
22:1622:16, 15 May 2020 diff hist +30 MRD:01524831.molecularreactiondynamics →Focus on the reverse reaction, H + HF. Tag: Visual edit
22:1522:15, 15 May 2020 diff hist +71 MRD:01524831.molecularreactiondynamics →Locate the approximate position of the transition state Tag: Visual edit
22:0722:07, 15 May 2020 diff hist +126 MRD:01524831.molecularreactiondynamics No edit summary Tag: Visual edit
22:0522:05, 15 May 2020 diff hist +694 MRD:01524831.molecularreactiondynamics No edit summary Tag: Visual edit
21:3121:31, 15 May 2020 diff hist +330 MRD:01524831.molecularreactiondynamics →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? Tag: Visual edit
21:2121:21, 15 May 2020 diff hist −39 MRD:01524831.molecularreactiondynamics →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? Tag: Visual edit
21:2021:20, 15 May 2020 diff hist +29 MRD:01524831.molecularreactiondynamics →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. Tag: Visual edit
21:1821:18, 15 May 2020 diff hist −4 MRD:01524831.molecularreactiondynamics →Exercise 1: H + H2 system
21:1121:11, 15 May 2020 diff hist +41 MRD:01524831.molecularreactiondynamics →Exercise 1: H + H2 system
21:1121:11, 15 May 2020 diff hist 0 N File:Animation newmep hk3918.png No edit summary current
21:0921:09, 15 May 2020 diff hist +281 MRD:01524831.molecularreactiondynamics →Comment on how the mep and the trajectory you just calculated differ. Tag: Visual edit
21:0621:06, 15 May 2020 diff hist +116 MRD:01524831.molecularreactiondynamics →Exercise 1: H + H2 system
21:0521:05, 15 May 2020 diff hist 0 N File:Animation mep hk3918.png No edit summary current
20:5820:58, 15 May 2020 diff hist +152 MRD:01524831.molecularreactiondynamics →Exercise 1: H + H2 system
20:5720:57, 15 May 2020 diff hist 0 N File:Surface Plot transtion point-h3 hk3918.png No edit summary current
20:5520:55, 15 May 2020 diff hist +21 MRD:01524831.molecularreactiondynamics →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
20:5320:53, 15 May 2020 diff hist +69 MRD:01524831.molecularreactiondynamics →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
20:5120:51, 15 May 2020 diff hist +149 MRD:01524831.molecularreactiondynamics →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? Tag: Visual edit
20:4620:46, 15 May 2020 diff hist +25 MRD:01524831.molecularreactiondynamics →Exercise 1: H + H2 system
20:4620:46, 15 May 2020 diff hist 0 N File:Surface Plot first trajcectory hk3918.png No edit summary current
19:3019:30, 15 May 2020 diff hist +322 MRD:01524831.molecularreactiondynamics →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?
19:2719:27, 15 May 2020 diff hist +440 MRD:01524831.molecularreactiondynamics →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. Tag: Visual edit
19:2119:21, 15 May 2020 diff hist −396 MRD:01524831.molecularreactiondynamics →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. Tag: Visual edit
19:1919:19, 15 May 2020 diff hist +560 MRD:01524831.molecularreactiondynamics →For the same initial position, increase slightly the momentum pFH = -1.6 g.mol-1.pm.fs-1, and considerably reduce the overall energy of the system by reducing the momentum pHH = 0.2 g.mol-1.pm.fs-1. What do you observe now? Tag: Visual edit
19:1419:14, 15 May 2020 diff hist +396 MRD:01524831.molecularreactiondynamics →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?
19:1019:10, 15 May 2020 diff hist +58 N File:Animation highvirabtional.png high vibrational AB-74 pm, Pab= -0.2 BC-200 pm, Pbc = -20 current
19:0919:09, 15 May 2020 diff hist 0 N File:Animation low vibrational.png No edit summary current
18:5918:59, 15 May 2020 diff hist +549 MRD:01524831.molecularreactiondynamics /* Setup a calculation starting on the side of the reactants of F + H2, at the bottom of the well rHH = 74 pm, with a momentum pFH = -1.0 g.mol-1.pm.fs-1, and explore several values of pHH in the range -6.1 to 6.1 g.mol-1.pm.fs-1 (explore values Tag: Visual edit
18:5618:56, 15 May 2020 diff hist +165 MRD:01524831.molecularreactiondynamics →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?
18:5518:55, 15 May 2020 diff hist 0 N File:Animation low momentum hk3918.png No edit summary current
18:5418:54, 15 May 2020 diff hist −51 MRD:01524831.molecularreactiondynamics /* Setup a calculation starting on the side of the reactants of F + H2, at the bottom of the well rHH = 74 pm, with a momentum pFH = -1.0 g.mol-1.pm.fs-1, and explore several values of pHH in the range -6.1 to 6.1 g.mol-1.pm.fs-1 (explore values Tag: Visual edit
18:4318:43, 15 May 2020 diff hist +151 MRD:01524831.molecularreactiondynamics →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?
18:4218:42, 15 May 2020 diff hist +21 MRD:01524831.molecularreactiondynamics →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? Tag: Visual edit
18:4118:41, 15 May 2020 diff hist +22 N File:Animation -74 -6.1.png contour plot of F + H2 current
18:4018:40, 15 May 2020 diff hist +1,115 MRD:01524831.molecularreactiondynamics No edit summary Tag: Visual edit
17:5617:56, 15 May 2020 diff hist +62 MRD:01524831.molecularreactiondynamics →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. Tag: Visual edit
17:5417:54, 15 May 2020 diff hist +6 MRD:01524831.molecularreactiondynamics →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?
17:5317:53, 15 May 2020 diff hist +110 MRD:01524831.molecularreactiondynamics →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?
17:5317:53, 15 May 2020 diff hist +998 MRD:01524831.molecularreactiondynamics →Report the activation energy for both reactions. Tag: Visual edit
17:4417:44, 15 May 2020 diff hist +26 N File:Animation momenta hk3918.png momenta vs time for F + H2 current
16:5216:52, 15 May 2020 diff hist −2 MRD:01524831.molecularreactiondynamics →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?
16:5116:51, 15 May 2020 diff hist 0 MRD:01524831.molecularreactiondynamics →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?
16:5116:51, 15 May 2020 diff hist +96 MRD:01524831.molecularreactiondynamics →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?
16:4816:48, 15 May 2020 diff hist +28 N File:Plot small activation.png Activation energy for F + H2 current
16:4816:48, 15 May 2020 diff hist +28 N File:Plot activation big.png Activation energy for HF + H current
16:4716:47, 15 May 2020 diff hist +189 MRD:01524831.molecularreactiondynamics →Report the activation energy for both reactions. Tag: Visual edit
16:4116:41, 15 May 2020 diff hist +539 MRD:01524831.molecularreactiondynamics No edit summary Tag: Visual edit
03:0703:07, 15 May 2020 diff hist +473 MRD:01524831.molecularreactiondynamics →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. Tag: Visual edit
02:3702:37, 15 May 2020 diff hist +194 MRD:01524831.molecularreactiondynamics →Look at the “Internuclear Distances vs Time” and “Momenta vs Time”. What would change if we used the initial conditions r1 = rts and r2 = rts+1 pm instead? Tag: Visual edit

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