User contributions for Thl3318

15 May 2020

• 14:2014:20, 15 May 2020 diff hist +84 MRD:thl3318 →Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values? Tag: Visual edit
• 14:1814:18, 15 May 2020 diff hist −10 MRD:thl3318 →Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
• 13:2013:20, 15 May 2020 diff hist −2 MRD:thl3318 →Reference
• 13:1713:17, 15 May 2020 diff hist −3 MRD:thl3318 →Reference
• 13:1713:17, 15 May 2020 diff hist −175 MRD:thl3318 →References Tag: Visual edit
• 13:1513:15, 15 May 2020 diff hist +69 MRD:thl3318 →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.

14 May 2020

• 17:4617:46, 14 May 2020 diff hist +145 MRD:thl3318 →Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
• 17:1317:13, 14 May 2020 diff hist +82 MRD:thl3318 →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.
• 17:1217:12, 14 May 2020 diff hist −80 MRD:thl3318 →Complete the table below 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?
• 17:1217:12, 14 May 2020 diff hist +29 MRD:thl3318 →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.
• 17:1217:12, 14 May 2020 diff hist 0 N File:Surface Plot HH TS thl3318.png No edit summary current
• 17:1117:11, 14 May 2020 diff hist −6 MRD:thl3318 →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
• 17:0617:06, 14 May 2020 diff hist +410 MRD:thl3318 →Complete the table below 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?
• 16:5416:54, 14 May 2020 diff hist +54 MRD:thl3318 →Report the activation energy for both reactions.
• 16:5216:52, 14 May 2020 diff hist +169 MRD:thl3318 →Report the activation energy for both reactions.
• 16:5116:51, 14 May 2020 diff hist −198 MRD:thl3318 →Report the activation energy for both reactions.
• 16:5116:51, 14 May 2020 diff hist 0 N File:TS enegy vs time 2 thl3318.png No edit summary current
• 16:5016:50, 14 May 2020 diff hist 0 N File:TS enegy vs time 1 thl3318.png No edit summary current
• 16:4316:43, 14 May 2020 diff hist +580 MRD:thl3318 →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.
• 16:2816:28, 14 May 2020 diff hist +82 MRD:thl3318 →Locate the approximate position of the transition state.
• 16:2616:26, 14 May 2020 diff hist +32 MRD:thl3318 →Locate the approximate position of the transition state.
• 16:2616:26, 14 May 2020 diff hist 0 N File:Surface Plot TS 3 thl3318.png No edit summary current
• 16:2416:24, 14 May 2020 diff hist +2 MRD:thl3318 →Locate the approximate position of the transition state.
• 16:2316:23, 14 May 2020 diff hist +16 MRD:thl3318 →Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
• 16:1816:18, 14 May 2020 diff hist −1 MRD:thl3318 →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.
• 16:1816:18, 14 May 2020 diff hist 0 MRD:thl3318 →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.
• 16:1716:17, 14 May 2020 diff hist +144 MRD:thl3318 →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.
• 16:1616:16, 14 May 2020 diff hist +26 MRD:thl3318 →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.
• 16:1516:15, 14 May 2020 diff hist 0 N File:Momenta plot thl3318.png No edit summary current
• 16:1216:12, 14 May 2020 diff hist +70 MRD:thl3318 →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.
• 15:2315:23, 14 May 2020 diff hist +270 MRD:thl3318 →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.
• 15:1615:16, 14 May 2020 diff hist +181 MRD:thl3318 →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.
• 15:0815:08, 14 May 2020 diff hist −3 MRD:thl3318 →Locate the approximate position of the transition state.
• 15:0715:07, 14 May 2020 diff hist +356 MRD:thl3318 →EXERCISE 2: F + H2 system
• 15:0315:03, 14 May 2020 diff hist −14 MRD:thl3318 →EXERCISE 2: F + H2 system
• 15:0115:01, 14 May 2020 diff hist +15 MRD:thl3318 →EXERCISE 2: F + H2 system
• 14:5414:54, 14 May 2020 diff hist 0 MRD:thl3318 →EXERCISE 2: F + H2 system
• 14:4114:41, 14 May 2020 diff hist +44 MRD:thl3318 →EXERCISE 2: F + H2 system
• 14:3814:38, 14 May 2020 diff hist +10 MRD:thl3318 →EXERCISE 2: F + H2 system
• 14:1714:17, 14 May 2020 diff hist +4 MRD:thl3318 →EXERCISE 2: F + H2 system
• 06:2006:20, 14 May 2020 diff hist +447 MRD:thl3318 →Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?

13 May 2020

• 10:3310:33, 13 May 2020 diff hist +708 MRD:thl3318 →Complete the table below 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
• 10:1510:15, 13 May 2020 diff hist −54 MRD:thl3318 →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?
• 10:1410:14, 13 May 2020 diff hist −2 MRD:thl3318 →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?
• 10:0710:07, 13 May 2020 diff hist −19 MRD:thl3318 →EXERCISE 1: H + H2 system
• 10:0610:06, 13 May 2020 diff hist +8 MRD:thl3318 →EXERCISE 1: H + H2 system
• 09:5509:55, 13 May 2020 diff hist +171 MRD:thl3318 →EXERCISE 1: H + H2 system
• 09:5309:53, 13 May 2020 diff hist +94 MRD:thl3318 →EXERCISE 1: H + H2 system
• 09:5309:53, 13 May 2020 diff hist +55 N File:Surface Plot 5 thl3318.png Molecular Reaction Dynamics Question 4 Plot 5 (thl3318) current
• 09:5209:52, 13 May 2020 diff hist +55 N File:Surface Plot 4 thl3318.png Molecular Reaction Dynamics Question 4 Plot 4 (thl3318) current