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User contributions for Rs6817

Results for Rs6817 talk block log uploads logs

A user with 241 edits. Account created on 7 February 2019.

12:3012:30, 4 June 2020 diff hist +163 MRD:xs2218 →Part 1: PES inspection
12:3012:30, 4 June 2020 diff hist +418 MRD:xs2218 →Part 5: Transition State Theory
12:2212:22, 4 June 2020 diff hist +358 MRD:xs2218 →Part 4: Reactive and unreactive trajectories
12:2012:20, 4 June 2020 diff hist +203 MRD:xs2218 →Part 3: Difference between MEP and Dynamics calculation type
12:1912:19, 4 June 2020 diff hist +219 MRD:xs2218 →Part 2: Transition state approximation
12:1812:18, 4 June 2020 diff hist +229 MRD:xs2218 →Part 1: Definition of transition state
12:1512:15, 4 June 2020 diff hist +184 01572192 Rxn Dynamics →Reaction Dynamics F-H + H current
12:1312:13, 4 June 2020 diff hist +359 01572192 Rxn Dynamics →Reaction Dynamics F-H + H
12:1112:11, 4 June 2020 diff hist −344 01572192 Rxn Dynamics →Reaction Dynamics F + H2
12:1112:11, 4 June 2020 diff hist +819 01572192 Rxn Dynamics →Reaction Dynamics F + H2
12:0612:06, 4 June 2020 diff hist +205 01572192 Rxn Dynamics →Activation Energy
12:0512:05, 4 June 2020 diff hist +529 01572192 Rxn Dynamics →PES inspection and location of transition state
12:0312:03, 4 June 2020 diff hist +230 01572192 Rxn Dynamics →Transition State Theory
12:0212:02, 4 June 2020 diff hist +285 01572192 Rxn Dynamics →Reactive and unreactive trajectory
12:0012:00, 4 June 2020 diff hist +225 01572192 Rxn Dynamics →Reaction path and dynamic trajectory
11:5911:59, 4 June 2020 diff hist +115 01572192 Rxn Dynamics →Reaction path and dynamic trajectory
11:5611:56, 4 June 2020 diff hist +339 01572192 Rxn Dynamics →Transition state
11:2111:21, 4 June 2020 diff hist +7 MRD:hw7018 →Excercise 2 current
11:2111:21, 4 June 2020 diff hist +63 MRD:hw7018 →Excercise 2
11:1911:19, 4 June 2020 diff hist +163 MRD:hw7018 →Excercise 2
11:1811:18, 4 June 2020 diff hist +150 MRD:hw7018 →Excercise 2
11:1711:17, 4 June 2020 diff hist +311 MRD:hw7018 →Excercise 2
11:1611:16, 4 June 2020 diff hist +673 MRD:hw7018 →Excercise 1
10:5910:59, 4 June 2020 diff hist −25 MRD:hw7018 →Excercise 1
10:5810:58, 4 June 2020 diff hist +192 MRD:hw7018 →Excercise 1
10:5610:56, 4 June 2020 diff hist +633 MRD:hw7018 →Excercise 1
10:4710:47, 4 June 2020 diff hist +243 MRD:katsu →Reaction dynamics current
10:4510:45, 4 June 2020 diff hist +166 MRD:katsu →Reaction dynamics
10:4310:43, 4 June 2020 diff hist +291 MRD:katsu →Potential energy surface inspection
10:4010:40, 4 June 2020 diff hist +141 MRD:katsu →Potential energy surface inspection
10:3510:35, 4 June 2020 diff hist +116 MRD:katsu →Transition state theory
10:3410:34, 4 June 2020 diff hist +77 MRD:katsu →Reactive and unreactive trajectories
10:3310:33, 4 June 2020 diff hist +290 MRD:katsu →Reactive and unreactive trajectories
10:3210:32, 4 June 2020 diff hist +194 MRD:katsu →Reaction paths and trajectories
10:3110:31, 4 June 2020 diff hist +189 MRD:katsu →Locating the transition state
10:3010:30, 4 June 2020 diff hist 0 MRD:katsu →Definiton of a transition state on a potential energy surface
10:2910:29, 4 June 2020 diff hist +220 MRD:katsu →Definiton of a transition state on a potential energy surface
10:1710:17, 4 June 2020 diff hist +218 MRD:01349769 →{{fontcolor1|blue| 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
10:1610:16, 4 June 2020 diff hist +127 MRD:01349769 →{{fontcolor1|blue|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.}}
10:1510:15, 4 June 2020 diff hist +272 MRD:01349769 →{{fontcolor1|blue|Report the activation energy for both reactions.}}
10:1110:11, 4 June 2020 diff hist +334 MRD:01349769 →{{fontcolor1|blue|Locate the approximate position of the transition state}}
10:1010:10, 4 June 2020 diff hist +251 MRD:01349769 →{{fontcolor1|blue|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?}}
10:0810:08, 4 June 2020 diff hist +127 MRD:01349769 →{{fontcolor1|blue|Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?}}
10:0710:07, 4 June 2020 diff hist +613 MRD:01349769 →{{fontcolor1|blue|Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?}}
10:0210:02, 4 June 2020 diff hist +483 MRD:01349769 /* {{fontcolor1|blue|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 t...
09:5709:57, 4 June 2020 diff hist +127 MRD:01349769 →{{fontcolor1|blue|Comment on how the mep and the trajectory you just calculated differ.}}
09:5309:53, 4 June 2020 diff hist +208 MRD:01349769 →{{fontcolor1|blue|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.}}

15:0015:00, 28 May 2020 diff hist +122 MRD:01349769 →EXERCISE 1: H + H2 system
14:5914:59, 28 May 2020 diff hist +2 MRD:T01574856 →Question 2 current
14:5914:59, 28 May 2020 diff hist +1 MRD:T01574856 →Question 2

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