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Results for Mys18 talk block log uploads logs

A user with 624 edits. Account created on 8 February 2019.

10:1910:19, 26 June 2020 diff hist +326 MRD:01512138 →EXERCISE 1: H + H2 system current
10:1810:18, 26 June 2020 diff hist +299 MRD:01512138 →The Reverse Reaction: H + HF
10:1510:15, 26 June 2020 diff hist +268 MRD:01512138 →Reaction dynamics
10:1210:12, 26 June 2020 diff hist +81 MRD:01512138 →Locating the Transition State
10:1110:11, 26 June 2020 diff hist +308 MRD:01512138 →PES inspection
10:0910:09, 26 June 2020 diff hist +277 MRD:01512138 →Transition State Theory
10:0710:07, 26 June 2020 diff hist +126 MRD:01512138 →Determining the conditions for a reactive trajectory starting in the region of the reactants and passing near the transition state
10:0610:06, 26 June 2020 diff hist +131 MRD:01512138 →Trajectories from r1 = rts+δ, r2 = rts
10:0510:05, 26 June 2020 diff hist +101 MRD:01512138 →Trajectories from r1 = r2: locating the transition state
10:0410:04, 26 June 2020 diff hist +428 MRD:01512138 →Dynamics From the Transition State Region
09:5909:59, 26 June 2020 diff hist +347 MRD:01524183 →Molecular Reaction Dynamics: Applications to Triatomic systems current
09:5809:58, 26 June 2020 diff hist +156 MRD:01524183 →Conclusion
09:5709:57, 26 June 2020 diff hist +167 MRD:01524183 →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.
09:5509:55, 26 June 2020 diff hist +133 MRD:01524183 →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.
09:5309:53, 26 June 2020 diff hist +151 MRD:01524183 →Report the activation energy for both reactions.
09:4909:49, 26 June 2020 diff hist +211 MRD:01524183 →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?
09:4809:48, 26 June 2020 diff hist +208 MRD:01524183 →Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
09:4509:45, 26 June 2020 diff hist +103 MRD:01524183 →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?
09:4409:44, 26 June 2020 diff hist +155 MRD:01524183 →Comment on how the mep and the trajectory you just calculated differ.
09:4309:43, 26 June 2020 diff hist +105 MRD:01524183 →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.
09:4209:42, 26 June 2020 diff hist +149 MRD:01524183 →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?
09:4109:41, 26 June 2020 diff hist +544 MRD:01524183 →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?
09:3809:38, 26 June 2020 diff hist −7 MRD:01524183 →Introduction
09:3709:37, 26 June 2020 diff hist +162 MRD:01524183 →Introduction
09:3409:34, 26 June 2020 diff hist +347 MRD:bs4618 →EXERCISE 1: H + H2 system
09:3309:33, 26 June 2020 diff hist +1 MRD:bs4618 →Influence of initial translational and vibrational energy components
09:3309:33, 26 June 2020 diff hist +148 MRD:bs4618 →Influence of initial translational and vibrational energy components
09:3009:30, 26 June 2020 diff hist +150 MRD:bs4618 →Reaction dynamics
09:2809:28, 26 June 2020 diff hist +164 MRD:bs4618 →Potential energy surface inspection
09:2609:26, 26 June 2020 diff hist +295 MRD:bs4618 →Potential energy surface inspection
09:2409:24, 26 June 2020 diff hist +41 MRD:bs4618 →Transition State Theory vs. experimental reaction rates
09:2309:23, 26 June 2020 diff hist +346 MRD:bs4618 →Transition State Theory vs. experimental reaction rates
09:2009:20, 26 June 2020 diff hist +100 MRD:bs4618 →Reactive and unreactive trajectories
09:1809:18, 26 June 2020 diff hist +169 MRD:bs4618 →Calculating the reaction path
09:1509:15, 26 June 2020 diff hist +149 MRD:bs4618 →The best estimate for transition state position
09:1409:14, 26 June 2020 diff hist +500 MRD:bs4618 →The transition state

23:0123:01, 24 June 2020 diff hist +187 MRD:01533219 No edit summary current
22:5822:58, 24 June 2020 diff hist +281 MRD:01533219 →Reaction Dynamics
22:5522:55, 24 June 2020 diff hist +138 MRD:01533219 →PES inspection
22:5222:52, 24 June 2020 diff hist +170 MRD:01533219 →PES inspection
22:5122:51, 24 June 2020 diff hist +239 MRD:01533219 →Reactive and unreactive trajectories
22:4822:48, 24 June 2020 diff hist +125 MRD:01533219 →Reactive and unreactive trajectories
22:4522:45, 24 June 2020 diff hist +296 MRD:01533219 →Dynamics from the transition state region
22:3922:39, 24 June 2020 diff hist +4 MRD:01533219 →Dynamics from the transition state region
22:3922:39, 24 June 2020 diff hist +563 MRD:01533219 →Dynamics from the transition state region
22:3222:32, 24 June 2020 diff hist +352 MRD:01552413 No edit summary current
22:3022:30, 24 June 2020 diff hist +182 MRD:01552413 No edit summary
22:2922:29, 24 June 2020 diff hist +281 MRD:01552413 No edit summary
22:2722:27, 24 June 2020 diff hist +217 MRD:01552413 No edit summary
22:2422:24, 24 June 2020 diff hist +165 MRD:01552413 No edit summary

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