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User contributions for Cai15

Results for Cai15 talk block log uploads logs

A user with 273 edits. Account created on 6 March 2017.

12:5812:58, 22 May 2018 diff hist +27 Rep:Mod:cai2018 →B3LYP/3-21G Level
12:5812:58, 22 May 2018 diff hist 0 N File:CAI15 BH3 OPT.LOG No edit summary
12:5612:56, 22 May 2018 diff hist −11 Rep:Mod:cai2018 →B3LYP/3-21G Level
12:5612:56, 22 May 2018 diff hist +1 Rep:Mod:cai2018 →B3LYP/3-21G Level
12:5512:55, 22 May 2018 diff hist +298 Rep:Mod:cai2018 →B3LYP/3-21G Level
12:5312:53, 22 May 2018 diff hist +129 Rep:Mod:cai2018 →B3LYP/3-21G Level
12:5112:51, 22 May 2018 diff hist 0 N File:Cai15 bh3 opt 321g.PNG No edit summary current
12:4912:49, 22 May 2018 diff hist +68 N Rep:Mod:cai2018 Created page with "=='''BH<sub>3</sub> Optimisation'''== ==='''B3LYP/3-21G Level'''==="

11:2211:22, 11 May 2018 diff hist +13,711 N MRD:cai15 Created page with "== '''Exercise 1: H + H<sub>2</sub> System''' == ==='''''Introduction'''''=== Initially, a simple linear triatomic reaction consisting of a diatomic molecule (H<sub>2</sub>)..."
11:2011:20, 11 May 2018 diff hist +1 Cai2018 →In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. How could this be confirmed experimentally? current
11:2011:20, 11 May 2018 diff hist 0 Cai2018 →Report the activation energy for both reactions.
11:1911:19, 11 May 2018 diff hist +1 Cai2018 →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.
11:1911:19, 11 May 2018 diff hist +125 Cai2018 →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.
11:1811:18, 11 May 2018 diff hist +14 Cai2018 →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?
11:1711:17, 11 May 2018 diff hist +315 Cai2018 →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.
11:1411:14, 11 May 2018 diff hist +40 Cai2018 →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.
11:1311:13, 11 May 2018 diff hist +6 Cai2018 →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.
11:1211:12, 11 May 2018 diff hist +1,532 Cai2018 →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.
11:0811:08, 11 May 2018 diff hist 0 N File:Cai15 pol 4.png No edit summary current
11:0811:08, 11 May 2018 diff hist 0 N File:Cai15 pol 3.png No edit summary current
11:0811:08, 11 May 2018 diff hist 0 N File:Cai15 pol 2.png No edit summary current

12:4512:45, 10 May 2018 diff hist +136 Cai2018 →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.
12:4312:43, 10 May 2018 diff hist 0 N File:Cai15 pol H2F 1.PNG No edit summary current
12:4112:41, 10 May 2018 diff hist +2 Cai2018 →Report the activation energy for both reactions.
12:4012:40, 10 May 2018 diff hist +469 Cai2018 →Report the activation energy for both reactions.
12:3512:35, 10 May 2018 diff hist 0 N File:Cai15 FHH energytime.PNG No edit summary current
12:3512:35, 10 May 2018 diff hist 0 N File:Cai15 FHH contour.PNG No edit summary current
12:2812:28, 10 May 2018 diff hist +488 Cai2018 →Report the activation energy for both reactions.
12:1912:19, 10 May 2018 diff hist +248 Cai2018 →Report the activation energy for both reactions.
12:1612:16, 10 May 2018 diff hist 0 N File:Cai15 H2F energytime.PNG No edit summary current
12:1612:16, 10 May 2018 diff hist 0 N File:Cai15 H2F mep.PNG No edit summary current
12:0412:04, 10 May 2018 diff hist +452 Cai2018 →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.
11:3511:35, 10 May 2018 diff hist +892 Cai2018 →In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. How could this be confirmed experimentally?
11:2511:25, 10 May 2018 diff hist +37 Cai2018 →In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. How could this be confirmed experimentally?
11:2411:24, 10 May 2018 diff hist 0 N File:Cai15 FHH momentumtime.PNG No edit summary current
10:5610:56, 10 May 2018 diff hist +116 Cai2018 →Locate the approximate position of the transition state.
10:4510:45, 10 May 2018 diff hist +408 Cai2018 No edit summary
10:3610:36, 10 May 2018 diff hist +76 Cai2018 →Locate the approximate position of the transition state.
10:3410:34, 10 May 2018 diff hist 0 N File:Cai15 FHH ts contour.PNG No edit summary current
10:3410:34, 10 May 2018 diff hist 0 N File:Cai15 FHH ts dt.PNG No edit summary current
10:2910:29, 10 May 2018 diff hist +513 Cai2018 →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?
10:2110:21, 10 May 2018 diff hist +36 Cai2018 /* 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 alon...
10:1910:19, 10 May 2018 diff hist +3 Cai2018 →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?
10:1810:18, 10 May 2018 diff hist +974 Cai2018 →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?
09:5209:52, 10 May 2018 diff hist +1,203 Cai2018 /* 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 alon...
09:2409:24, 10 May 2018 diff hist −238 Cai2018 /* 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 alon...
09:2209:22, 10 May 2018 diff hist 0 N File:Cai15 table5.PNG No edit summary current
09:2109:21, 10 May 2018 diff hist 0 N File:Cai15 table4.PNG No edit summary current
09:2109:21, 10 May 2018 diff hist 0 N File:Cai15 table3.PNG No edit summary current
09:2109:21, 10 May 2018 diff hist 0 N File:Cai15 table2.PNG No edit summary current

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