User contributions
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- 15:49, 3 June 2019 (diff | hist) . . (+602) . . MRD:Jsr3217 (→Question 5: Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction for the reaction HF + H -> F + H2, and how this is influenced by the position of the transition state.) (current)
- 15:43, 3 June 2019 (diff | hist) . . (+287) . . MRD:Jsr3217 (→Question 3: Report the activation energy for both reactions.)
- 15:41, 3 June 2019 (diff | hist) . . (+136) . . MRD:Jsr3217 (→Question 2: Locate the approximate position of the transition state.)
- 15:36, 3 June 2019 (diff | hist) . . (+194) . . 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?)
- 15:34, 3 June 2019 (diff | hist) . . (+308) . . 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...)
- 15:32, 3 June 2019 (diff | hist) . . (+387) . . MRD:Jsr3217 (→Question 3: Comment on how the MEP and the trajectory you just calculated differ.)
- 15:28, 3 June 2019 (diff | hist) . . (+20) . . 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?)
- 15:28, 3 June 2019 (diff | hist) . . (-85) . . 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?)
- 15:27, 3 June 2019 (diff | hist) . . (-3) . . 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?)
- 15:26, 3 June 2019 (diff | hist) . . (+284) . . 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?)
- 15:23, 3 June 2019 (diff | hist) . . (+426) . . 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?)
- 13:37, 3 June 2019 (diff | hist) . . (+147) . . Rrp17 (→Distribution of energy between different modes) (current)
- 13:33, 3 June 2019 (diff | hist) . . (+336) . . Rrp17 (→Assumptions of Transition State Theory)
- 13:33, 3 June 2019 (diff | hist) . . (+267) . . Rrp17 (→Reactive and nonreactive trajectories)
- 13:31, 3 June 2019 (diff | hist) . . (+536) . . Rrp17 (→Minimum energy path and trajectory)
- 13:29, 3 June 2019 (diff | hist) . . (-2) . . Rrp17 (→EXERCISE 1: H + H2 system)
- 13:29, 3 June 2019 (diff | hist) . . (+140) . . Rrp17 (→Transition state position)
- 13:28, 3 June 2019 (diff | hist) . . (-2) . . Rrp17 (→How is the transition state defined?)
- 13:28, 3 June 2019 (diff | hist) . . (+465) . . Rrp17 (→How is the transition state defined?)
- 13:25, 3 June 2019 (diff | hist) . . (+302) . . Rrp17 (→EXERCISE 1: H + H2 system)
- 13:24, 3 June 2019 (diff | hist) . . (+95) . . 013366322 (→Q9 - 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.) (current)
- 13:10, 3 June 2019 (diff | hist) . . (+682) . . 013366322 (→Q9 - 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.)
- 13:02, 3 June 2019 (diff | hist) . . (+231) . . 013366322 (→Q8 - 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.)
- 13:01, 3 June 2019 (diff | hist) . . (+157) . . 013366322 (→Q7 - Report the activation energy for both reactions.)
- 13:00, 3 June 2019 (diff | hist) . . (+103) . . 013366322 (→Q5 - 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?)
- 12:59, 3 June 2019 (diff | hist) . . (+456) . . 013366322 (→Q4 - 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?)
- 12:54, 3 June 2019 (diff | hist) . . (+169) . . 013366322 (→Q3 - Comment on how the MEP and the trajectory you just calculated differ.)
- 12:50, 3 June 2019 (diff | hist) . . (+148) . . 013366322 (→Q2 - 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.)
- 12:47, 3 June 2019 (diff | hist) . . (+441) . . 013366322 (→Q1 - 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?)
- 12:25, 28 May 2019 (diff | hist) . . (-72) . . MRD:24970 (→Exercise 2: F-H-H System) (current)
- 12:23, 28 May 2019 (diff | hist) . . (+353) . . MRD:MToth96 (→Q5 Polanyi's Empirical Rule and the Distribution of Energy) (current)
- 12:22, 28 May 2019 (diff | hist) . . (+196) . . MRD:MToth96 (→Q4 Mechanisms of energy release)
- 12:17, 28 May 2019 (diff | hist) . . (+174) . . MRD:MToth96 (→Q3 Activation Energies)
- 12:16, 28 May 2019 (diff | hist) . . (+117) . . MRD:MToth96 (→Q1 Classification of F + H2 and H + HF reactions)
- 12:14, 28 May 2019 (diff | hist) . . (+646) . . MRD:MToth96 (→Q5 Transition State Theory)
- 12:08, 28 May 2019 (diff | hist) . . (+107) . . MRD:MToth96 (→Q2 Locating Transition States)
- 12:07, 28 May 2019 (diff | hist) . . (-1) . . MRD:MToth96 (→Q2 Locating Transition States)
- 12:07, 28 May 2019 (diff | hist) . . (+1) . . MRD:MToth96 (→Q2 Locating Transition States)
- 12:06, 28 May 2019 (diff | hist) . . (+564) . . MRD:MToth96 (→Q2 Locating Transition States)
- 12:04, 28 May 2019 (diff | hist) . . (+837) . . MRD:MToth96 (→Q1 Potential Energy Surface)
- 11:53, 28 May 2019 (diff | hist) . . (+433) . . MRD:ql2817 (→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.)
- 11:51, 28 May 2019 (diff | hist) . . (+160) . . MRD:ql2817 (→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.)
- 11:50, 28 May 2019 (diff | hist) . . (+175) . . MRD:ql2817 (→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?)
- 11:50, 28 May 2019 (diff | hist) . . (+531) . . MRD:ql2817 (→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?)
- 11:48, 28 May 2019 (diff | hist) . . (+194) . . MRD:ql2817 (→Comment on how the mep and the trajectory you just calculated differ.)
- 11:44, 28 May 2019 (diff | hist) . . (+332) . . MRD:ql2817 (→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.)
- 11:42, 28 May 2019 (diff | hist) . . (+877) . . MRD:ql2817 (→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?)
- 11:27, 28 May 2019 (diff | hist) . . (+417) . . JEL3117 MolecularReactionDynamics (→Polanyi's empirical rule) (current)
- 11:25, 28 May 2019 (diff | hist) . . (+206) . . JEL3117 MolecularReactionDynamics (→Reaction Dynamics)
- 11:25, 28 May 2019 (diff | hist) . . (+187) . . JEL3117 MolecularReactionDynamics (→Reaction Dynamics)
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