User contributions for Jsr3217

23 May 2019

• 14:1214:12, 23 May 2019 diff hist +1 MRD:Jsr3217 →Question 2: Locate the approximate position of the transition state.
• 14:1214:12, 23 May 2019 diff hist 0 N File:D2endo.PNG No edit summary current
• 14:1114:11, 23 May 2019 diff hist +45 MRD:Jsr3217 →Question 2: Locate the approximate position of the transition state.
• 14:0414:04, 23 May 2019 diff hist +68 MRD:Jsr3217 →F - H - H system
• 14:0014:00, 23 May 2019 diff hist +817 MRD:Jsr3217 /* Question 4: 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...
• 13:4813:48, 23 May 2019 diff hist +396 MRD:Jsr3217 /* Question 4: 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...
• 13:4213:42, 23 May 2019 diff hist +131 MRD:Jsr3217 No edit summary
• 13:4113:41, 23 May 2019 diff hist −99 MRD:Jsr3217 →References
• 13:3713:37, 23 May 2019 diff hist +2 MRD:Jsr3217 /* Question 4: 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...
• 13:3713:37, 23 May 2019 diff hist +155 MRD:Jsr3217 /* Question 4: 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...
• 13:2713:27, 23 May 2019 diff hist 0 N File:D1.PNG No edit summary current
• 13:0913:09, 23 May 2019 diff hist −5 MRD:Jsr3217 /* Question 4: 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...
• 13:0913:09, 23 May 2019 diff hist 0 File:5T.PNG Jsr3217 uploaded a new version of File:5T.PNG current
• 13:0913:09, 23 May 2019 diff hist 0 File:4T.PNG Jsr3217 uploaded a new version of File:4T.PNG current
• 13:0813:08, 23 May 2019 diff hist 0 File:3T.PNG Jsr3217 uploaded a new version of File:3T.PNG current
• 13:0813:08, 23 May 2019 diff hist 0 File:2T.PNG Jsr3217 uploaded a new version of File:2T.PNG current
• 13:0813:08, 23 May 2019 diff hist 0 File:1T.PNG Jsr3217 uploaded a new version of File:1T.PNG current
• 13:0613:06, 23 May 2019 diff hist 0 MRD:Jsr3217 →References
• 13:0613:06, 23 May 2019 diff hist +65 MRD:Jsr3217 →References
• 13:0513:05, 23 May 2019 diff hist +98 MRD:Jsr3217 →Question 5: 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?
• 12:4212:42, 23 May 2019 diff hist +53 MRD:Jsr3217 →H + H2 System
• 12:4012:40, 23 May 2019 diff hist +301 MRD:Jsr3217 →Question 5: 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?
• 12:1912:19, 23 May 2019 diff hist −11 MRD:Jsr3217 →Question 3: Comment on how the MEP and the trajectory you just calculated differ.
• 11:5811:58, 23 May 2019 diff hist +336 MRD:Jsr3217 →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?
• 11:5311:53, 23 May 2019 diff hist +2 MRD:Jsr3217 →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?
• 11:5211:52, 23 May 2019 diff hist +240 MRD:Jsr3217 →F - H - H system
• 11:5111:51, 23 May 2019 diff hist +25 MRD:Jsr3217 →H + H2 System
• 11:4211:42, 23 May 2019 diff hist +63 MRD:Jsr3217 →Question 5: 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?
• 11:0611:06, 23 May 2019 diff hist +225 MRD:Jsr3217 →H + H2 System
• 11:0411:04, 23 May 2019 diff hist +5 MRD:Jsr3217 /* Question 4: 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...
• 11:0211:02, 23 May 2019 diff hist 0 N File:5ts.PNG No edit summary current
• 11:0211:02, 23 May 2019 diff hist 0 N File:4ts.PNG No edit summary current
• 11:0211:02, 23 May 2019 diff hist 0 N File:3ts.PNG No edit summary current
• 11:0211:02, 23 May 2019 diff hist 0 N File:2ts.PNG No edit summary current
• 11:0111:01, 23 May 2019 diff hist 0 N File:1ts.PNG No edit summary current
• 10:4310:43, 23 May 2019 diff hist +50 MRD:Jsr3217 /* Question 4: 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...
• 10:4310:43, 23 May 2019 diff hist 0 N File:5T.PNG No edit summary
• 10:4210:42, 23 May 2019 diff hist 0 N File:4T.PNG No edit summary
• 10:4210:42, 23 May 2019 diff hist 0 N File:3T.PNG No edit summary
• 10:4110:41, 23 May 2019 diff hist 0 N File:2T.PNG No edit summary
• 10:4010:40, 23 May 2019 diff hist 0 N File:1T.PNG No edit summary
• 10:4010:40, 23 May 2019 diff hist +4 MRD:Jsr3217 /* Question 4: 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...
• 10:2510:25, 23 May 2019 diff hist +78 MRD:Jsr3217 /* Question 4: 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...
• 09:2709:27, 23 May 2019 diff hist +101 MRD:Jsr3217 →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?
• 09:2609:26, 23 May 2019 diff hist +5 MRD:Jsr3217 →Question 3: Comment on how the MEP and the trajectory you just calculated differ.

21 May 2019

• 18:0318:03, 21 May 2019 diff hist 0 MRD:Jsr3217 /* Question 4: 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...
• 18:0218:02, 21 May 2019 diff hist +40 MRD:Jsr3217 /* Question 4: 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...
• 18:0218:02, 21 May 2019 diff hist −15 MRD:Jsr3217 /* Question 4: 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...
• 18:0018:00, 21 May 2019 diff hist +325 MRD:Jsr3217 /* Question 4: 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...
• 17:5817:58, 21 May 2019 diff hist +1 MRD:Jsr3217 →Question 2: What is 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.