User contributions for Mea15
1 November 2017
- 15:2215:22, 1 November 2017 diff hist +273 Rep:Mea15TS →MO Images
- 15:2115:21, 1 November 2017 diff hist +30 Rep:Mea15TS →MO Images
- 15:1815:18, 1 November 2017 diff hist −17 Rep:Mea15TS →MO Images
- 15:1715:17, 1 November 2017 diff hist 0 Rep:Mea15TS →MO Images
- 15:1615:16, 1 November 2017 diff hist −6 Rep:Mea15TS →MO Images
- 15:1415:14, 1 November 2017 diff hist +56 Rep:Mea15TS →MO Images
- 15:1315:13, 1 November 2017 diff hist +211 Rep:Mea15TS No edit summary
- 15:1215:12, 1 November 2017 diff hist 0 N File:BUTADIENEOPT2MO.LOG No edit summary current
31 October 2017
- 11:4211:42, 31 October 2017 diff hist +64 Rep:Mea15TS →Exercise 2: Reaction of cyclohexadiene and 1,3-Dioxole Tag: Visual edit
- 11:1911:19, 31 October 2017 diff hist +443 Rep:Mea15TS →Exercise 1: Reaction of Butadiene with Ethylene Tag: Visual edit
30 October 2017
- 13:5713:57, 30 October 2017 diff hist +109 Rep:Mea15TS →Exercise 1 Tag: Visual edit
- 13:4713:47, 30 October 2017 diff hist +78 Rep:Mea15TS No edit summary Tag: Visual edit
- 13:4513:45, 30 October 2017 diff hist +12 N Rep:Mea15TS Created page with "Introduction"
5 May 2017
- 16:5516:55, 5 May 2017 diff hist +44 MRD:mea15 →Exercise 2 F - H - H system current Tag: Visual edit
- 16:5316:53, 5 May 2017 diff hist +18 MRD:mea15 →Molecular reaction dynamics Tag: Visual edit
- 16:5216:52, 5 May 2017 diff hist +4 MRD:mea15 →Exercise 1 H2+H system Tag: Visual edit
- 16:5116:51, 5 May 2017 diff hist −259 MRD:mea15 →Exercise 2 F - H - H system Tag: Visual edit
- 16:4816:48, 5 May 2017 diff hist −427 MRD:mea15 →Trajectories from r1 = rts+δ, r2 = rts Tag: Visual edit
- 16:4516:45, 5 May 2017 diff hist −1,010 MRD:mea15 →Exercise 1 Tag: Visual edit
- 16:3416:34, 5 May 2017 diff hist +1 MRD:mea15 →Exercise 2 Tag: Visual edit
- 16:3016:30, 5 May 2017 diff hist +194 MRD:mea15 →Exercise 1 Tag: Visual edit
- 16:1916:19, 5 May 2017 diff hist +19 MRD:mea15 →Exercise 2
- 16:1816:18, 5 May 2017 diff hist +74 MRD:mea15 →Exercise 2 Tag: Visual edit
- 16:1616:16, 5 May 2017 diff hist 0 N File:MDmea15pic7.png No edit summary current
- 16:1516:15, 5 May 2017 diff hist +1,116 MRD:mea15 →Exercise 2 Tag: Visual edit
- 16:0016:00, 5 May 2017 diff hist +331 MRD:mea15 →Exercise 2 Tag: Visual edit
- 15:5315:53, 5 May 2017 diff hist +401 MRD:mea15 →Exercise 1 Tag: Visual edit
- 15:3615:36, 5 May 2017 diff hist +261 MRD:mea15 →Exercise 1 Tag: Visual edit
- 15:2615:26, 5 May 2017 diff hist +163 MRD:mea15 No edit summary Tag: Visual edit
- 14:3314:33, 5 May 2017 diff hist −107 MRD:mea15 →What value does the total 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 energy surface Tag: Visual edit
- 14:3014:30, 5 May 2017 diff hist +2 MRD:mea15 →Exercise 1 Tag: Visual edit
- 14:3014:30, 5 May 2017 diff hist +2 MRD:mea15 No edit summary Tag: Visual edit
- 13:0313:03, 5 May 2017 diff hist +279 MRD:mea15 No edit summary Tag: Visual edit
- 10:4310:43, 5 May 2017 diff hist +120 MRD:mea15 →Complete the table by adding a column reporting if the trajectory is reactive or unreactive. For each set of initial conditions, provide a screenshot of the trajectory and a small description for what happens along the trajectory. Tag: Visual edit
- 10:4110:41, 5 May 2017 diff hist +628 MRD:mea15 →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
- 10:3010:30, 5 May 2017 diff hist +243 MRD:mea15 →For the same initial position, increase slightly the momentum pFH = -0.8, and considerably reduce the overall energy of the system by reducing the momentum pHH = 0.1. What do you observe now? Tag: Visual edit
- 10:0610:06, 5 May 2017 diff hist +585 MRD:mea15 /* 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”. In light of the fact that energy is conserved, discuss the mechanism of release of the re Tag: Visual edit
- 09:3209:32, 5 May 2017 diff hist +371 MRD:mea15 →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
- 09:1609:16, 5 May 2017 diff hist +172 MRD:mea15 →Report the activation energy for both reactions. Tag: Visual edit
- 08:5208:52, 5 May 2017 diff hist +101 MRD:mea15 →Locate the approximate position of the transition state. Tag: Visual edit
- 08:5008:50, 5 May 2017 diff hist +178 MRD:mea15 →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? Tag: Visual edit
4 May 2017
- 16:0716:07, 4 May 2017 diff hist +14 MRD:mea15 →Locate the approximate position of the transition state. Tag: Visual edit
- 15:3315:33, 4 May 2017 diff hist +260 MRD:mea15 →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
- 15:0915:09, 4 May 2017 diff hist +115 MRD:mea15 →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? Tag: Visual edit
- 14:5314:53, 4 May 2017 diff hist +501 MRD:mea15 →Complete the table by adding a column reporting if the trajectory is reactive or unreactive. For each set of initial conditions, provide a screenshot of the trajectory and a small description for what happens along the trajectory. Tag: Visual edit
- 14:4514:45, 4 May 2017 diff hist +223 MRD:mea15 →Complete the table by adding a column reporting if the trajectory is reactive or unreactive. For each set of initial conditions, provide a screenshot of the trajectory and a small description for what happens along the trajectory. Tag: Visual edit
- 14:4314:43, 4 May 2017 diff hist +133 MRD:mea15 →Complete the table by adding a column reporting if the trajectory is reactive or unreactive. For each set of initial conditions, provide a screenshot of the trajectory and a small description for what happens along the trajectory. Tag: Visual edit
- 14:3914:39, 4 May 2017 diff hist +403 MRD:mea15 →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? Tag: Visual edit
- 14:3614:36, 4 May 2017 diff hist +1,261 MRD:mea15 →Exercise 1 Tag: Visual edit
- 14:3314:33, 4 May 2017 diff hist +14 MRD:mea15 →Complete the table by adding a column reporting if the trajectory is reactive or unreactive. For each set of initial conditions, provide a screenshot of the trajectory and a small description for what happens along the trajectory. Tag: Visual edit