User contributions for Jas213

28 May 2018

• 18:4118:41, 28 May 2018 diff hist +145 MRD:lp1916 →Question 2
• 18:3718:37, 28 May 2018 diff hist +206 MRD:az916 →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 current
• 18:3318:33, 28 May 2018 diff hist +208 MRD:az916 →8. Report the activation energy for both reactions
• 18:3118:31, 28 May 2018 diff hist +132 MRD:az916 →6. 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?
• 18:2818:28, 28 May 2018 diff hist +207 MRD:az916 /* 4. Complete the table by adding a column with the total energy, and another column reporting if the trajectory is reactive or unreactive. For each set of initial conditions, provide a plot of the trajectory and a small description for what happens a...
• 18:2818:28, 28 May 2018 diff hist +150 MRD:az916 →5. State what are the main assumptions of Transition State Theory. Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
• 18:2518:25, 28 May 2018 diff hist +136 MRD:az916 →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
• 18:2418:24, 28 May 2018 diff hist +214 MRD:jc2916 →PES Inspection current
• 18:2018:20, 28 May 2018 diff hist +40 MRD:jc2916 →Reaction dynamics
• 18:1918:19, 28 May 2018 diff hist +192 MRD:jc2916 →F + HH System
• 18:1818:18, 28 May 2018 diff hist +151 MRD:jc2916 →H + HF System
• 18:1718:17, 28 May 2018 diff hist −173 MRD:jc2916 →F + HH System
• 18:1718:17, 28 May 2018 diff hist +174 MRD:jc2916 →F + HH System
• 18:1518:15, 28 May 2018 diff hist +269 MRD:jc2916 →PES Inspection
• 18:1318:13, 28 May 2018 diff hist +176 MRD:jc2916 →Transition State Theory
• 18:1218:12, 28 May 2018 diff hist +398 MRD:jc2916 →Reactive and Unreactive Trajectories
• 18:1018:10, 28 May 2018 diff hist +129 MRD:jc2916 →Inverse Plot
• 18:0918:09, 28 May 2018 diff hist +131 MRD:jc2916 →Trajectories from r1 = rts+δ, r2 = rts
• 18:0918:09, 28 May 2018 diff hist +134 MRD:jc2916 →Trajectories from r1 = r2
• 13:5313:53, 28 May 2018 diff hist +264 MRD:saladhorse →Reaction Dynamics current
• 13:5013:50, 28 May 2018 diff hist +236 MRD:saladhorse →Reaction Dynamics
• 13:4813:48, 28 May 2018 diff hist +190 MRD:saladhorse →Potential Energy Surface Inspection
• 13:4713:47, 28 May 2018 diff hist +115 MRD:saladhorse →Potential Energy Surface Inspection
• 13:4613:46, 28 May 2018 diff hist +347 MRD:saladhorse →Reactive and Unreactive trajectories
• 13:4313:43, 28 May 2018 diff hist +144 MRD:saladhorse →Significance of gradients in surface plots
• 13:3913:39, 28 May 2018 diff hist +391 MRD:triatomic systems sb1016 →H+ HF Reaction Trajectory current
• 13:3613:36, 28 May 2018 diff hist −167 MRD:triatomic systems sb1016 →Momentum and Energy Analysis
• 13:3513:35, 28 May 2018 diff hist +285 MRD:triatomic systems sb1016 →Momentum and Energy Analysis
• 13:3213:32, 28 May 2018 diff hist +159 MRD:triatomic systems sb1016 →Momentum and Energy Analysis
• 13:3113:31, 28 May 2018 diff hist +169 MRD:triatomic systems sb1016 →Momentum and Energy Analysis
• 13:2913:29, 28 May 2018 diff hist +33 MRD:triatomic systems sb1016 →F +H2 system
• 13:2813:28, 28 May 2018 diff hist +261 MRD:triatomic systems sb1016 →F +H2 system
• 13:2713:27, 28 May 2018 diff hist +487 MRD:triatomic systems sb1016 →Transition State Theory
• 13:2413:24, 28 May 2018 diff hist +48 MRD:triatomic systems sb1016 →Transition State
• 13:2213:22, 28 May 2018 diff hist +162 JGH116 →Polanyi's rules current
• 13:2113:21, 28 May 2018 diff hist +35 JGH116 →Reaction Dynamics
• 13:2013:20, 28 May 2018 diff hist +99 JGH116 →Reaction Dynamics
• 13:1913:19, 28 May 2018 diff hist +208 JGH116 →Reaction Dynamics
• 13:1613:16, 28 May 2018 diff hist +314 JGH116 →Locating the transition state
• 13:1313:13, 28 May 2018 diff hist +350 JGH116 →Transition State Theory
• 13:1113:11, 28 May 2018 diff hist +454 JGH116 →Reactive and Unreactive Trajectories
• 13:0613:06, 28 May 2018 diff hist +297 JGH116 →Reactive and Unreactive Trajectories
• 13:0513:05, 28 May 2018 diff hist +156 JGH116 →Locating the transition state
• 13:0213:02, 28 May 2018 diff hist +58 JGH116 →Introduction
• 13:0213:02, 28 May 2018 diff hist +195 JGH116 →Introduction
• 12:5812:58, 28 May 2018 diff hist +159 MRD:gs2016 →Exercise 2 current
• 12:5712:57, 28 May 2018 diff hist +40 MRD:gs2016 →Exercise 2
• 12:5712:57, 28 May 2018 diff hist +193 MRD:gs2016 →Exercise 2
• 12:5512:55, 28 May 2018 diff hist +457 MRD:gs2016 →Exercise 2
• 12:5212:52, 28 May 2018 diff hist +650 MRD:gs2016 →Exercise 2