User contributions
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- 23:18, 15 May 2020 (diff | hist) . . (+1) . . MRD:01524831.molecularreactiondynamics (→Report the activation energy for both reactions.) (Tag: VisualEditor)
- 23:16, 15 May 2020 (diff | hist) . . (+30) . . MRD:01524831.molecularreactiondynamics (→Focus on the reverse reaction, H + HF.) (Tag: VisualEditor)
- 23:15, 15 May 2020 (diff | hist) . . (+71) . . MRD:01524831.molecularreactiondynamics (→Locate the approximate position of the transition state) (Tag: VisualEditor)
- 23:07, 15 May 2020 (diff | hist) . . (+126) . . MRD:01524831.molecularreactiondynamics (Tag: VisualEditor)
- 23:05, 15 May 2020 (diff | hist) . . (+694) . . MRD:01524831.molecularreactiondynamics (Tag: VisualEditor)
- 22:31, 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: VisualEditor)
- 22:21, 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: VisualEditor)
- 22:20, 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: VisualEditor)
- 22:18, 15 May 2020 (diff | hist) . . (-4) . . MRD:01524831.molecularreactiondynamics (→Exercise 1: H + H2 system)
- 22:11, 15 May 2020 (diff | hist) . . (+41) . . MRD:01524831.molecularreactiondynamics (→Exercise 1: H + H2 system)
- 22:11, 15 May 2020 (diff | hist) . . (0) . . N File:Animation newmep hk3918.png (current)
- 22:09, 15 May 2020 (diff | hist) . . (+281) . . MRD:01524831.molecularreactiondynamics (→Comment on how the mep and the trajectory you just calculated differ.) (Tag: VisualEditor)
- 22:06, 15 May 2020 (diff | hist) . . (+116) . . MRD:01524831.molecularreactiondynamics (→Exercise 1: H + H2 system)
- 22:05, 15 May 2020 (diff | hist) . . (0) . . N File:Animation mep hk3918.png (current)
- 21:58, 15 May 2020 (diff | hist) . . (+152) . . MRD:01524831.molecularreactiondynamics (→Exercise 1: H + H2 system)
- 21:57, 15 May 2020 (diff | hist) . . (0) . . N File:Surface Plot transtion point-h3 hk3918.png (current)
- 21:55, 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: VisualEditor)
- 21:53, 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: VisualEditor)
- 21:51, 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: VisualEditor)
- 21:46, 15 May 2020 (diff | hist) . . (+25) . . MRD:01524831.molecularreactiondynamics (→Exercise 1: H + H2 system)
- 21:46, 15 May 2020 (diff | hist) . . (0) . . N File:Surface Plot first trajcectory hk3918.png (current)
- 20:30, 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?)
- 20:27, 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: VisualEditor)
- 20:21, 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: VisualEditor)
- 20:19, 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: VisualEditor)
- 20:14, 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?)
- 20:10, 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)
- 20:09, 15 May 2020 (diff | hist) . . (0) . . N File:Animation low vibrational.png (current)
- 19:59, 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: VisualEditor)
- 19:56, 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?)
- 19:55, 15 May 2020 (diff | hist) . . (0) . . N File:Animation low momentum hk3918.png (current)
- 19:54, 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: VisualEditor)
- 19:43, 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?)
- 19:42, 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: VisualEditor)
- 19:41, 15 May 2020 (diff | hist) . . (+22) . . N File:Animation -74 -6.1.png (contour plot of F + H2) (current)
- 19:40, 15 May 2020 (diff | hist) . . (+1,115) . . MRD:01524831.molecularreactiondynamics (Tag: VisualEditor)
- 18:56, 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: VisualEditor)
- 18:54, 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?)
- 18:53, 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?)
- 18:53, 15 May 2020 (diff | hist) . . (+998) . . MRD:01524831.molecularreactiondynamics (→Report the activation energy for both reactions.) (Tag: VisualEditor)
- 18:44, 15 May 2020 (diff | hist) . . (+26) . . N File:Animation momenta hk3918.png (momenta vs time for F + H2) (current)
- 17:52, 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?)
- 17:51, 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?)
- 17:51, 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?)
- 17:48, 15 May 2020 (diff | hist) . . (+28) . . N File:Plot small activation.png (Activation energy for F + H2) (current)
- 17:48, 15 May 2020 (diff | hist) . . (+28) . . N File:Plot activation big.png (Activation energy for HF + H) (current)
- 17:47, 15 May 2020 (diff | hist) . . (+189) . . MRD:01524831.molecularreactiondynamics (→Report the activation energy for both reactions.) (Tag: VisualEditor)
- 17:41, 15 May 2020 (diff | hist) . . (+539) . . MRD:01524831.molecularreactiondynamics (Tag: VisualEditor)
- 04:07, 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: VisualEditor)
- 03:37, 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: VisualEditor)
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