User contributions for Mys18

24 June 2020

• 22:2022:20, 24 June 2020 diff hist +110 MRD:01552413 No edit summary
• 22:1322:13, 24 June 2020 diff hist +522 MRD:01552413 No edit summary
• 22:0022:00, 24 June 2020 diff hist +456 MRD:zp2518 →Molecular Reaction Dynamics: Applications to Triatomic systems current
• 21:5821:58, 24 June 2020 diff hist +172 MRD:zp2518 →illustration of Polanyi's empirical rules
• 21:5621:56, 24 June 2020 diff hist +279 MRD:zp2518 →Reactive trajectory for the F + H2,
• 21:5521:55, 24 June 2020 diff hist +142 MRD:zp2518 →Transition state.
• 21:5421:54, 24 June 2020 diff hist +292 MRD:zp2518 →PES inspection
• 21:5221:52, 24 June 2020 diff hist +302 MRD:zp2518 →Transition State Theory
• 21:5021:50, 24 June 2020 diff hist +108 MRD:zp2518 →Reactive and unreactive trajectories
• 21:4921:49, 24 June 2020 diff hist +142 MRD:zp2518 →Trajectories from r1 = rts+δ, r2 = rts
• 21:4821:48, 24 June 2020 diff hist +13 MRD:zp2518 →locating the transition state
• 21:4821:48, 24 June 2020 diff hist +507 MRD:zp2518 →locating the transition state
• 21:4521:45, 24 June 2020 diff hist +115 MRD:zp2518 →Introduction
• 21:4321:43, 24 June 2020 diff hist +595 MRD:01516896 rp318 →H + H2 System current
• 21:3921:39, 24 June 2020 diff hist +194 MRD:01516896 rp318 →Comparison to Polanyi's empirical rules
• 21:3621:36, 24 June 2020 diff hist +224 MRD:01516896 rp318 →Reaction Trajectories for F + H2
• 21:3421:34, 24 June 2020 diff hist +153 MRD:01516896 rp318 →Activation energy for reactions
• 21:3221:32, 24 June 2020 diff hist +350 MRD:01516896 rp318 →Classifying the F + H2 and H + HF reactions according to their energetics
• 21:2921:29, 24 June 2020 diff hist +492 MRD:01516896 rp318 →Comparison with transition state theory
• 21:2621:26, 24 June 2020 diff hist +105 MRD:01516896 rp318 →Reactive and Unreactive Trajectories for H-H-H system
• 21:2521:25, 24 June 2020 diff hist 0 MRD:01516896 rp318 →The difference between minimum energy pathway and dynamics calculations
• 21:2521:25, 24 June 2020 diff hist +585 MRD:01516896 rp318 →The difference between minimum energy pathway and dynamics calculations
• 21:2021:20, 24 June 2020 diff hist +259 MRD:01516896 rp318 →Position of transition state
• 21:1721:17, 24 June 2020 diff hist +141 MRD:01516896 rp318 →Defining the transition state
• 21:1421:14, 24 June 2020 diff hist +818 MRD:01516896 rp318 →Defining the transition state

22 June 2020

• 21:5721:57, 22 June 2020 diff hist +276 MRD:chl2118 →EXERCISE 1: H + H2 system current
• 21:5621:56, 22 June 2020 diff hist +175 MRD:chl2118 →EXERCISE 2: F - H - H system
• 21:5221:52, 22 June 2020 diff hist +225 MRD:chl2118 →Reaction Dynamics
• 21:4821:48, 22 June 2020 diff hist +199 MRD:chl2118 →PES inspection
• 21:4721:47, 22 June 2020 diff hist +132 MRD:chl2118 →Transition State Theory
• 21:4521:45, 22 June 2020 diff hist +58 MRD:chl2118 →Reactive and unreactive trajectories
• 21:4421:44, 22 June 2020 diff hist +245 MRD:chl2118 →Reactive and unreactive trajectories
• 21:4121:41, 22 June 2020 diff hist +48 MRD:chl2118 →Trajectories from r1 = rts+δ, r2 = rts
• 21:4121:41, 22 June 2020 diff hist +311 MRD:chl2118 →Trajectories from r1 = rts+δ, r2 = rts
• 21:3721:37, 22 June 2020 diff hist −33 MRD:chl2118 →Trajectories from r1 = r2: locating the transition state
• 21:3521:35, 22 June 2020 diff hist +231 MRD:chl2118 →Trajectories from r1 = r2: locating the transition state
• 21:3221:32, 22 June 2020 diff hist +370 MRD:chl2118 →Dynamics from the transition state region

21 June 2020

• 21:3221:32, 21 June 2020 diff hist +175 MRD:bl2518 →Exercise 1 current
• 21:3121:31, 21 June 2020 diff hist +1 MRD:bl2518 →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.
• 21:3121:31, 21 June 2020 diff hist −3 MRD:bl2518 →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.
• 21:3021:30, 21 June 2020 diff hist +98 MRD:bl2518 →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.
• 21:2921:29, 21 June 2020 diff hist +140 MRD:bl2518 →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.
• 21:2721:27, 21 June 2020 diff hist +51 MRD:bl2518 →Report the activation energy for both reactions.
• 21:2721:27, 21 June 2020 diff hist +54 MRD:bl2518 →Exercise 2
• 21:2621:26, 21 June 2020 diff hist −90 MRD:bl2518 →Locate the approximate position of the transition state. Report the activation energy for both reactions.
• 21:2521:25, 21 June 2020 diff hist +89 MRD:bl2518 →Locate the approximate position of the transition state. Report the activation energy for both reactions.
• 21:2321:23, 21 June 2020 diff hist +313 MRD:bl2518 →Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
• 19:0319:03, 21 June 2020 diff hist +133 MRD:bl2518 →Comment on how the mep and the trajectory you just calculated differ.
• 19:0019:00, 21 June 2020 diff hist 0 MRD:bl2518 →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.
• 19:0019:00, 21 June 2020 diff hist +67 MRD:bl2518 →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.