User contributions
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- 18:05, 7 July 2020 (diff | hist) . . (+1,789) . . MRD:01502946 (current) (Tag: VisualEditor)
- 23:48, 25 June 2020 (diff | hist) . . (+1,043) . . MRD:01502997 (current) (Tag: VisualEditor)
- 23:36, 25 June 2020 (diff | hist) . . (+851) . . MRD:01508310 (current) (Tag: VisualEditor)
- 23:24, 25 June 2020 (diff | hist) . . (+404) . . MRD:SMYM (current) (Tag: VisualEditor)
- 23:18, 25 June 2020 (diff | hist) . . (+711) . . MRD:01566447 (current) (Tag: VisualEditor)
- 23:07, 25 June 2020 (diff | hist) . . (+847) . . MRD01506162 (current) (Tag: VisualEditor)
- 22:26, 25 June 2020 (diff | hist) . . (+216) . . MRD01506162 (Tag: VisualEditor)
- 22:23, 25 June 2020 (diff | hist) . . (+1,037) . . MRD:aec 18 (current) (Tag: VisualEditor)
- 22:12, 25 June 2020 (diff | hist) . . (+996) . . MRD:cb5418 (→EXERCISE 1: H + H2 system) (current) (Tag: VisualEditor)
- 22:01, 25 June 2020 (diff | hist) . . (+1,373) . . MRD:kb4817 (current) (Tag: VisualEditor)
- 21:44, 25 June 2020 (diff | hist) . . (+747) . . MRD:01532430mrd (→MRD:01532430) (current) (Tag: VisualEditor)
- 21:31, 25 June 2020 (diff | hist) . . (+554) . . MRD:yr2comptb1217 (→EXERCISE 1: H + H2 system) (current) (Tag: VisualEditor)
- 17:25, 1 June 2020 (diff | hist) . . (+4) . . MRD:RGF (→Potential Energy Surface Plots and Transition States) (current) (Tag: VisualEditor)
- 17:25, 1 June 2020 (diff | hist) . . (+890) . . MRD:RGF (→Molecular Reaction Dynamics for Triatomic Systems) (Tag: VisualEditor)
- 17:11, 1 June 2020 (diff | hist) . . (+158) . . MRD:me1218 (→Exercise 1 - (H + H2 System)) (current) (Tag: VisualEditor)
- 17:09, 1 June 2020 (diff | hist) . . (+945) . . MRD:me1218 (→Molecular Reaction Dynamics Lab 2020) (Tag: VisualEditor)
- 16:54, 1 June 2020 (diff | hist) . . (+343) . . MRD:hz7718 (→Translational energy VS Vibrational Energy) (current) (Tag: VisualEditor)
- 16:50, 1 June 2020 (diff | hist) . . (+343) . . MRD:hz7718 (→Activation Energy) (Tag: VisualEditor)
- 16:46, 1 June 2020 (diff | hist) . . (+137) . . MRD:hz7718 (→PES inspection) (Tag: VisualEditor)
- 16:41, 1 June 2020 (diff | hist) . . (+109) . . MRD:hz7718 (→Transition State Theory) (Tag: VisualEditor)
- 16:38, 1 June 2020 (diff | hist) . . (+245) . . MRD:hz7718 (→Transition state) (Tag: VisualEditor)
- 19:03, 22 May 2020 (diff | hist) . . (+200) . . MRD:yh13018 (→Explanations and possible answers to the questions) (current)
- 19:01, 22 May 2020 (diff | hist) . . (+220) . . MRD:yh13018 (→question 10: 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.)
- 18:59, 22 May 2020 (diff | hist) . . (+241) . . MRD:yh13018 (→question 9: 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.)
- 18:57, 22 May 2020 (diff | hist) . . (+127) . . MRD:yh13018 (→question 8: Report the activation energy for both reactions.)
- 18:56, 22 May 2020 (diff | hist) . . (+207) . . MRD:yh13018 (→question 7: Locate the approximate position of the transition state)
- 18:55, 22 May 2020 (diff | hist) . . (+81) . . MRD:yh13018 (→Question 6: 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?)
- 18:55, 22 May 2020 (diff | hist) . . (+209) . . MRD:yh13018 (→Question 5: Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?)
- 18:54, 22 May 2020 (diff | hist) . . (+242) . . MRD:yh13018 (/* 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...)
- 18:52, 22 May 2020 (diff | hist) . . (+76) . . MRD:yh13018 (→Question 3: Comment on how the mep and the trajectory you just calculated differ.)
- 18:51, 22 May 2020 (diff | hist) . . (+148) . . MRD:yh13018 (→Question 2: 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.)
- 18:50, 22 May 2020 (diff | hist) . . (+267) . . MRD:yh13018 (→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?)
- 18:46, 22 May 2020 (diff | hist) . . (+208) . . MRD:cd1618 (current)
- 18:45, 22 May 2020 (diff | hist) . . (+109) . . MRD:cd1618 (→Questions and Answers)
- 18:44, 22 May 2020 (diff | hist) . . (+673) . . MRD:cd1618 (→Questions and Answers)
- 18:40, 22 May 2020 (diff | hist) . . (+446) . . MRD:cd1618 (→Questions and Answers)
- 18:38, 22 May 2020 (diff | hist) . . (+219) . . MRD:cd1618 (→Questions and Answers)
- 18:34, 22 May 2020 (diff | hist) . . (+202) . . MRD:01497384 (current)
- 18:33, 22 May 2020 (diff | hist) . . (+149) . . MRD:01497384 (→Polanyi's empirical rule)
- 18:31, 22 May 2020 (diff | hist) . . (+182) . . MRD:01497384 (→Mechanism of energy release)
- 18:30, 22 May 2020 (diff | hist) . . (+80) . . MRD:01497384 (→Activation energy)
- 18:29, 22 May 2020 (diff | hist) . . (+251) . . MRD:01497384 (→Activation energy)
- 18:28, 22 May 2020 (diff | hist) . . (+408) . . MRD:01497384 (→Approximate TS position)
- 18:25, 22 May 2020 (diff | hist) . . (+157) . . MRD:01497384 (→Transition State Theory)
- 18:23, 22 May 2020 (diff | hist) . . (+85) . . MRD:01497384 (→Comparison between Dynamics and MEP trajectories)
- 18:21, 22 May 2020 (diff | hist) . . (+140) . . MRD:01497384 (→Locating the transition state)
- 18:18, 22 May 2020 (diff | hist) . . (+102) . . MRD:01497384 (→Dynamics from the transition state region)
- 21:44, 18 May 2020 (diff | hist) . . (+241) . . MRD:01340400 (→Modelling a H + H2 system) (current)
- 21:43, 18 May 2020 (diff | hist) . . (+265) . . MRD:01340400 (→Reaction Dynamics)
- 21:41, 18 May 2020 (diff | hist) . . (+229) . . MRD:01340400 (→Modelling F-H-H Systems)
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