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Results for Fdp18 talk block log uploads logs

A user with 555 edits. Account created on 6 February 2019.

12:3312:33, 16 May 2020 diff hist +360 MRD:01499685 →EXERCISE 2: F - H - H system
12:3112:31, 16 May 2020 diff hist +230 MRD:01499685 →Q5. 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.
12:2912:29, 16 May 2020 diff hist +679 MRD:01499685 →Q4. 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.
12:2512:25, 16 May 2020 diff hist +171 MRD:01499685 →Q3. Report the activation energy for both reactions.
12:2412:24, 16 May 2020 diff hist +126 MRD:01499685 →Q2. Locate the approximate position of the transition state.
12:2312:23, 16 May 2020 diff hist +166 MRD:01499685 →Q1. 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?
12:2212:22, 16 May 2020 diff hist +273 MRD:01499685 →Q5.Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
12:1812:18, 16 May 2020 diff hist +301 MRD:01499685 →Q3. Comment on how the mep and the trajectory you just calculated differ.
12:1712:17, 16 May 2020 diff hist +130 MRD:01499685 →Q2. 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.
12:1612:16, 16 May 2020 diff hist +274 MRD:01499685 →Q1. 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?
12:1512:15, 16 May 2020 diff hist +375 MRD:01499685 →Q1. 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?
12:0812:08, 16 May 2020 diff hist +144 Yw21218 MRD →Distribution of kinetic energy between translation and vibration current
12:0612:06, 16 May 2020 diff hist +183 Yw21218 MRD →Mechanism of release of the reaction energy
12:0412:04, 16 May 2020 diff hist +127 Yw21218 MRD →Transition state and activation energy
11:5811:58, 16 May 2020 diff hist +284 Yw21218 MRD →classification of the reactions
11:5611:56, 16 May 2020 diff hist +167 Yw21218 MRD →Transition state theory and experimental data
11:5111:51, 16 May 2020 diff hist +321 Yw21218 MRD →Identifying reactive trajectories
11:4911:49, 16 May 2020 diff hist +271 Yw21218 MRD →MEP and trajectory
11:4611:46, 16 May 2020 diff hist +474 Yw21218 MRD →Definition of transition state
11:4011:40, 16 May 2020 diff hist +175 Yw21218 MRD →Definition of transition state
09:3309:33, 16 May 2020 diff hist +295 MRD:zxt201019 No edit summary
09:3109:31, 16 May 2020 diff hist +104 MRD:zxt201019 →Conclusion
09:2809:28, 16 May 2020 diff hist +591 MRD:zxt201019 →H+HF
09:1909:19, 16 May 2020 diff hist +434 MRD:zxt201019 →F-H-H systems
09:1509:15, 16 May 2020 diff hist +217 MRD:zxt201019 →F-H-H systems
09:1209:12, 16 May 2020 diff hist +189 MRD:zxt201019 →Reactive and unreactive trajectories
09:0509:05, 16 May 2020 diff hist +192 MRD:zxt201019 →Locating the transition state
09:0209:02, 16 May 2020 diff hist +169 MRD:zxt201019 →Mathematical definition of transition state
08:5908:59, 16 May 2020 diff hist +263 MRD:zxt201019 →Mathematical definition of transition state
08:5708:57, 16 May 2020 diff hist +144 MRD:zxt201019 →Mathematical definition of transition state
08:5508:55, 16 May 2020 diff hist +351 MRD:zxt201019 →Mathematical definition of transition state
08:5008:50, 16 May 2020 diff hist +278 MRD:zxt201019 →Conventional Transition-state Theory (CTST)
08:3408:34, 16 May 2020 diff hist +199 MRD:MT4618 →Translation Vs Vibrational Energy current
08:3108:31, 16 May 2020 diff hist +130 MRD:MT4618 →Reaction Dynamics
08:3008:30, 16 May 2020 diff hist +340 MRD:MT4618 →Reaction Dynamics
08:2608:26, 16 May 2020 diff hist +211 MRD:MT4618 →PES Inspection
08:2408:24, 16 May 2020 diff hist +306 MRD:MT4618 →PES Inspection
08:2208:22, 16 May 2020 diff hist +135 MRD:MT4618 →Transition State Theory
08:2108:21, 16 May 2020 diff hist +176 MRD:MT4618 →Reactive and Unreactive Trajectories
08:2008:20, 16 May 2020 diff hist +217 MRD:MT4618 →Reactive and Unreactive Trajectories
08:1708:17, 16 May 2020 diff hist +231 MRD:MT4618 →Trajectories from r1 = rts+δ, r2 = rts
08:1408:14, 16 May 2020 diff hist +610 MRD:MT4618 →Transition State
07:3507:35, 16 May 2020 diff hist +171 MRD:yc16318 →Q10 current

13:5813:58, 9 May 2020 diff hist +412 MDR:AGATHE'S REPORT →MOLECULAR REACTION DYNAMIC LAB REPORT current
13:4113:41, 9 May 2020 diff hist +588 CP3MDag7518 No edit summary current
13:3513:35, 9 May 2020 diff hist +479 MRD:01412340 No edit summary current
13:3113:31, 9 May 2020 diff hist +120 MRD:01412340 →Discussion of Polanyi's Empirical Rules
13:2613:26, 9 May 2020 diff hist +133 MRD:01412340 →Potential Energy Surface Inspection
13:2413:24, 9 May 2020 diff hist +271 MRD:01412340 →Using the Transition State Theory
13:1913:19, 9 May 2020 diff hist +247 MRD:01412340 →Minimum Energy Path and Trajectory

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