User contributions for Fdp18
9 May 2020
- 13:1513:15, 9 May 2020 diff hist +332 MRD:01412340 →The Transition State (TS)
- 13:1113:11, 9 May 2020 diff hist +133 CP3MDag7518 →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.
- 13:1013:10, 9 May 2020 diff hist +178 CP3MDag7518 →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.
- 13:0413:04, 9 May 2020 diff hist +182 CP3MDag7518 →Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
- 13:0213:02, 9 May 2020 diff hist +240 CP3MDag7518 →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?
- 12:5412:54, 9 May 2020 diff hist +174 CP3MDag7518 →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.
- 12:5112:51, 9 May 2020 diff hist +322 CP3MDag7518 →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?
- 12:4912:49, 9 May 2020 diff hist +341 CP3MDag7518 →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?
- 12:4312:43, 9 May 2020 diff hist +260 MDR:AGATHE'S REPORT →QUESTION 6: 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.
- 12:4112:41, 9 May 2020 diff hist +227 MDR:AGATHE'S REPORT →QUESTION 6: 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.
- 12:3912:39, 9 May 2020 diff hist +261 MDR:AGATHE'S REPORT →QUESTION 5: 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?
- 12:3712:37, 9 May 2020 diff hist +312 MDR:AGATHE'S REPORT /* QUESTION 4: 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 v...
- 12:3512:35, 9 May 2020 diff hist +561 MDR:AGATHE'S REPORT →QUESTION 3: 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.
- 12:2812:28, 9 May 2020 diff hist +116 MDR:AGATHE'S REPORT →QUESTION 2: Report the activation energy for both reactions.
- 12:2712:27, 9 May 2020 diff hist +262 MRD:fzm18 →Bond energy
- 12:2412:24, 9 May 2020 diff hist +179 MDR:AGATHE'S REPORT /* QUESTION 1: 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? Locate the appro...
- 12:2012:20, 9 May 2020 diff hist +327 MDR:AGATHE'S REPORT →MOLECULAR REACTION DYNAMIC LAB REPORT
- 12:1712:17, 9 May 2020 diff hist +282 MDR:AGATHE'S REPORT →QUESTION 6: Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
- 12:1512:15, 9 May 2020 diff hist +476 MDR:AGATHE'S REPORT →QUESTION 6: Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
- 12:1112:11, 9 May 2020 diff hist +261 MDR:AGATHE'S REPORT /* QUESTION 5: 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 tab...
- 12:0512:05, 9 May 2020 diff hist +252 MDR:AGATHE'S REPORT →QUESTION 3: Comment on how the mep and the trajectory you just calculated differ.
- 12:0112:01, 9 May 2020 diff hist +236 MDR:AGATHE'S REPORT →QUESTION 3: Comment on how the mep and the trajectory you just calculated differ.
- 11:5811:58, 9 May 2020 diff hist +1,177 MDR:AGATHE'S REPORT →QUESTION 3: Comment on how the mep and the trajectory you just calculated differ.
- 10:3610:36, 9 May 2020 diff hist +968 MDR:AGATHE'S REPORT →QUESTION 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.
- 10:2710:27, 9 May 2020 diff hist +672 MDR:AGATHE'S REPORT →EXERCICE 1- H + H2 system
- 10:1910:19, 9 May 2020 diff hist +303 MDR:AGATHE'S REPORT →QUESTION 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?
- 10:1110:11, 9 May 2020 diff hist +242 MRD:chengwang01492455 →F - H - H system current
- 10:0710:07, 9 May 2020 diff hist +184 MRD:chengwang01492455 →F - H - H system
- 08:4508:45, 9 May 2020 diff hist +349 MRD:chengwang01492455 →H + H2 system
- 08:4008:40, 9 May 2020 diff hist +185 MRD:chengwang01492455 →H + H2 system
- 08:3508:35, 9 May 2020 diff hist +166 MRD:chengwang01492455 →H + H2 system
- 08:2708:27, 9 May 2020 diff hist +199 MRD:fzm18 →References
- 08:2708:27, 9 May 2020 diff hist +132 MRD:fzm18 →Reaction Dynamics
- 08:2408:24, 9 May 2020 diff hist +382 MRD:fzm18 →Locating the transition state
- 08:1908:19, 9 May 2020 diff hist +272 MRD:fzm18 →Reactive and unreactive trajectories
- 08:1608:16, 9 May 2020 diff hist +319 MRD:fzm18 →Reactive and unreactive trajectories
- 08:1108:11, 9 May 2020 diff hist +248 MRD:fzm18 →Reactive and unreactive trajectories
- 08:0908:09, 9 May 2020 diff hist +275 MRD:fzm18 →Analyzing trajectories at rAB = rTS + δ, rBC = rTS
- 08:0408:04, 9 May 2020 diff hist +858 MRD:fzm18 →Calculating the reaction path
- 07:5507:55, 9 May 2020 diff hist +219 MRD:fzm18 →Locating the transition state
- 07:5207:52, 9 May 2020 diff hist +772 MRD:fzm18 No edit summary
13 December 2019
- 08:3708:37, 13 December 2019 diff hist 0 Multidimensional Scans of Internal Coordinates No edit summary current
- 08:3608:36, 13 December 2019 diff hist 0 N File:AngleKit3.zip No edit summary current
- 08:3508:35, 13 December 2019 diff hist 0 File:AngleKit2.zip Fdp18 uploaded a new version of File:AngleKit2.zip current
- 08:3308:33, 13 December 2019 diff hist 0 File:AngleKit2.zip Fdp18 uploaded a new version of File:AngleKit2.zip
30 June 2019
- 12:4212:42, 30 June 2019 diff hist +161 Spielwiese →successful design elements current
- 12:4012:40, 30 June 2019 diff hist +681 Spielwiese →Conceptual DFT
- 12:0512:05, 30 June 2019 diff hist +73 Frederik No edit summary current
- 12:0512:05, 30 June 2019 diff hist +40 N Spielwiese Created page with "=Conceptual DFT= Here, include something"