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21 June 2020
- 18:5818:58, 21 June 2020 diff hist +297 MRD:bl2518 →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?
4 June 2020
- 10:3210:32, 4 June 2020 diff hist +308 MRD:sn518 mrd No edit summary current
- 10:3010:30, 4 June 2020 diff hist +336 MRD:sn518 mrd →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.
- 10:2310:23, 4 June 2020 diff hist +94 MRD:pg3518 No edit summary current
- 10:0910:09, 4 June 2020 diff hist +225 MRD:sn518 mrd /* Identify a set of initial conditions that results in a reactive trajectory for the F + H2, and look at the “Animation” and “Momenta vs Time”.In light of the fact that energy is conserved, discuss the mechanism of release of the reaction ener...
- 10:0610:06, 4 June 2020 diff hist +197 MRD:sn518 mrd →Report the activation energy for both reactions.
- 10:0310:03, 4 June 2020 diff hist +366 MRD:sn518 mrd →F - H - H System
- 09:5809:58, 4 June 2020 diff hist +229 MRD:sn518 mrd →Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
- 09:5609:56, 4 June 2020 diff hist +166 MRD:sn518 mrd →Complete the table 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?
- 09:5309:53, 4 June 2020 diff hist +282 MRD:sn518 mrd →Comment on how the mep and the trajectory you just calculated differ.
- 09:4809:48, 4 June 2020 diff hist −2 MRD:sn518 mrd →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.
- 09:4709:47, 4 June 2020 diff hist +39 MRD:sn518 mrd →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.
- 09:4609:46, 4 June 2020 diff hist +182 MRD:sn518 mrd →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.
- 09:4409:44, 4 June 2020 diff hist +103 MRD:sn518 mrd →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?
1 June 2020
- 22:0622:06, 1 June 2020 diff hist +291 MRD:oirewajgoijreoij234502850437603284 No edit summary current
- 22:0522:05, 1 June 2020 diff hist +243 MRD:oirewajgoijreoij234502850437603284 →Distribution of energy, position of transition state
- 22:0022:00, 1 June 2020 diff hist +202 MRD:oirewajgoijreoij234502850437603284 →Release of the reaction energy
- 21:5821:58, 1 June 2020 diff hist +167 MRD:oirewajgoijreoij234502850437603284 →H-H-F system
- 21:5721:57, 1 June 2020 diff hist +102 MRD:oirewajgoijreoij234502850437603284 →F-H-H system
- 21:5421:54, 1 June 2020 diff hist +224 MRD:oirewajgoijreoij234502850437603284 →Transition State Theory
- 21:5421:54, 1 June 2020 diff hist +50 MRD:01524069 →Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values? current
- 21:5021:50, 1 June 2020 diff hist +241 MRD:oirewajgoijreoij234502850437603284 →Reaction path trajectories
- 21:4621:46, 1 June 2020 diff hist +196 MRD:oirewajgoijreoij234502850437603284 →Explanation
- 21:3921:39, 1 June 2020 diff hist 0 MRD:01524069 No edit summary
- 21:3921:39, 1 June 2020 diff hist +178 MRD:01524069 No edit summary
- 21:3721:37, 1 June 2020 diff hist +110 MRD:01524069 →H-H-H system
- 21:3621:36, 1 June 2020 diff hist +136 MRD:01524069 →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.
- 21:3321:33, 1 June 2020 diff hist +181 MRD:01524069 →Locate the approximate position of the transition state.
- 21:3121:31, 1 June 2020 diff hist +197 MRD:01524069 →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?
- 21:2821:28, 1 June 2020 diff hist +158 MRD:01524069 →Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
- 21:2321:23, 1 June 2020 diff hist +101 MRD:01524069 →Comment on how the MEP and the trajectory you just calculated differ.
- 21:2121:21, 1 June 2020 diff hist +194 MRD:01524069 →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?
- 21:1821:18, 1 June 2020 diff hist −82 01509561 →Exercise 1 current
- 21:0921:09, 1 June 2020 diff hist +283 01509561 →Molecular Reaction Dynamics Report
- 21:0821:08, 1 June 2020 diff hist +287 01509561 →Exercise 2
- 21:0321:03, 1 June 2020 diff hist +107 01509561 →Exercise 2
- 21:0221:02, 1 June 2020 diff hist +232 01509561 →Exercise 2
- 20:5020:50, 1 June 2020 diff hist +115 01509561 →Exercise 1
- 20:4720:47, 1 June 2020 diff hist +250 01509561 →Exercise 1
- 20:4120:41, 1 June 2020 diff hist +2 01509561 →Exercise 1 Tag: Visual edit
- 20:4020:40, 1 June 2020 diff hist +674 01509561 →Exercise 1
- 20:3020:30, 1 June 2020 diff hist +259 MRD:sds2618 →Exercise 1: H + H2 system current
- 20:2820:28, 1 June 2020 diff hist +248 MRD:sds2618 →Question 5
- 20:2320:23, 1 June 2020 diff hist +144 MRD:sds2618 →Question 4
- 20:2020:20, 1 June 2020 diff hist +101 MRD:sds2618 →Question 3
- 20:1720:17, 1 June 2020 diff hist +248 MRD:sds2618 →Question 1
- 20:1520:15, 1 June 2020 diff hist +140 MRD:sds2618 →Question 5
- 20:1320:13, 1 June 2020 diff hist +123 MRD:sds2618 →Question 4
- 13:5213:52, 1 June 2020 diff hist +105 MRD:sds2618 →Question 3
- 13:5013:50, 1 June 2020 diff hist +205 MRD:sds2618 →Question 3