User contributions for Hb918

8 May 2020

• 22:5522:55, 8 May 2020 diff hist +138 MRD:HMB01532415 →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.
• 22:5422:54, 8 May 2020 diff hist +80 MRD:HMB01532415 →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.
• 22:5322:53, 8 May 2020 diff hist +11 MRD:HMB01532415 →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.
• 22:4822:48, 8 May 2020 diff hist +41 MRD:HMB01532415 →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.
• 22:4522:45, 8 May 2020 diff hist +66 MRD:HMB01532415 →Report the activation energy for both reactions.
• 22:0722:07, 8 May 2020 diff hist +8 MRD:HMB01532415 →Comment on how the mep and the trajectory you just calculated differ.
• 21:0621:06, 8 May 2020 diff hist +5 MRD:HMB01532415 →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?

7 May 2020

• 23:2023:20, 7 May 2020 diff hist +121 MRD:HMB01532415 No edit summary
• 23:1823:18, 7 May 2020 diff hist +8 MRD:HMB01532415 →Bibliography
• 23:1623:16, 7 May 2020 diff hist −2 MRD:HMB01532415 →Bibliography
• 23:1523:15, 7 May 2020 diff hist +204 MRD:HMB01532415 No edit summary
• 23:0623:06, 7 May 2020 diff hist +1 MRD:HMB01532415 No edit summary
• 23:0523:05, 7 May 2020 diff hist 0 MRD:HMB01532415 →Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
• 23:0523:05, 7 May 2020 diff hist 0 MRD:HMB01532415 No edit summary
• 23:0423:04, 7 May 2020 diff hist +1 MRD:HMB01532415 No edit summary
• 23:0323:03, 7 May 2020 diff hist +141 MRD:HMB01532415 →Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
• 22:5722:57, 7 May 2020 diff hist +140 MRD:HMB01532415 →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.
• 22:5422:54, 7 May 2020 diff hist +19 MRD:HMB01532415 →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.
• 22:4622:46, 7 May 2020 diff hist 0 MRD:HMB01532415 →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.
• 22:4622:46, 7 May 2020 diff hist +8 MRD:HMB01532415 →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.
• 22:4622:46, 7 May 2020 diff hist +2 MRD:HMB01532415 →Report the activation energy for both reactions.
• 22:4522:45, 7 May 2020 diff hist +55 MRD:HMB01532415 →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?
• 22:4522:45, 7 May 2020 diff hist +18 MRD:HMB01532415 →Comment on how the mep and the trajectory you just calculated differ.
• 22:4422:44, 7 May 2020 diff hist +19 MRD:HMB01532415 →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.
• 22:4322:43, 7 May 2020 diff hist +177 MRD:HMB01532415 →Comment on how the mep and the trajectory you just calculated differ.
• 22:4222:42, 7 May 2020 diff hist 0 N File:Hb918OppositedirectionHHH.png No edit summary current
• 22:3822:38, 7 May 2020 diff hist +11 MRD:HMB01532415 →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.
• 22:3722:37, 7 May 2020 diff hist +85 MRD:HMB01532415 →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.
• 22:3622:36, 7 May 2020 diff hist +11 MRD:HMB01532415 →Report the activation energy for both reactions.
• 22:3522:35, 7 May 2020 diff hist 0 MRD:HMB01532415 →Locate the approximate position of the transition state.
• 22:2922:29, 7 May 2020 diff hist +2 MRD:HMB01532415 →Report the activation energy for both reactions.
• 22:2822:28, 7 May 2020 diff hist +155 MRD:HMB01532415 →Report the activation energy for both reactions.
• 22:2522:25, 7 May 2020 diff hist 0 N File:Hb918Activation energy.png No edit summary current
• 22:0722:07, 7 May 2020 diff hist +13 MRD:HMB01532415 →Locate the approximate position of the transition state.
• 22:0622:06, 7 May 2020 diff hist +1 MRD:HMB01532415 →Report the activation energy for both reactions.
• 22:0622:06, 7 May 2020 diff hist +1 MRD:HMB01532415 →Exercise 2: F - H - H System
• 22:0622:06, 7 May 2020 diff hist 0 MRD:HMB01532415 →Locate the approximate position of the transition state.
• 22:0522:05, 7 May 2020 diff hist +2 MRD:HMB01532415 →Locate the approximate position of the transition state.
• 22:0522:05, 7 May 2020 diff hist +162 MRD:HMB01532415 →Locate the approximate position of the transition state.
• 22:0422:04, 7 May 2020 diff hist 0 N File:Hb918HammonddistanceFHH.png No edit summary current
• 22:0322:03, 7 May 2020 diff hist +199 MRD:HMB01532415 →Locate the approximate position of the transition state.
• 22:0122:01, 7 May 2020 diff hist 0 N File:Hb918HammondpostFHH.png No edit summary current
• 21:5221:52, 7 May 2020 diff hist +8 MRD:HMB01532415 →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?
• 21:5121:51, 7 May 2020 diff hist +15 MRD:HMB01532415 →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?
• 21:5121:51, 7 May 2020 diff hist +107 MRD:HMB01532415 →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?
• 21:4721:47, 7 May 2020 diff hist +1 MRD:HMB01532415 →Exercise 1: H + H2 System
• 21:4721:47, 7 May 2020 diff hist +13 MRD:HMB01532415 →Exercise 1: H + H2 System
• 21:4521:45, 7 May 2020 diff hist +216 MRD:HMB01532415 →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?
• 21:0121:01, 7 May 2020 diff hist +1 MRD:HMB01532415 →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?
• 20:5720:57, 7 May 2020 diff hist +67 MRD:HMB01532415 →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.