User contributions for Qx5117

14 May 2019

• 14:5214:52, 14 May 2019 diff hist +572 Rep:Mod:qx5117 →BH3
• 14:4814:48, 14 May 2019 diff hist +58 Rep:Mod:qx5117 →BH3
• 14:4814:48, 14 May 2019 diff hist 0 N File:BH3 opt 631g qx5117.PNG No edit summary current
• 14:4714:47, 14 May 2019 diff hist 0 N File:BH3 opt 321g qx5117.PNG No edit summary current
• 14:3314:33, 14 May 2019 diff hist −11 Rep:Mod:qx5117 →EX3 Section
• 14:2714:27, 14 May 2019 diff hist −343 Rep:Mod:qx5117 →B3LYP/3-21G level
• 13:5613:56, 14 May 2019 diff hist +384 Rep:Mod:qx5117 →B3LYP/3-21G level
• 13:5213:52, 14 May 2019 diff hist +58 Rep:Mod:qx5117 →BH3
• 13:5213:52, 14 May 2019 diff hist 0 N File:BH3 opt qx5117.PNG No edit summary current
• 13:1213:12, 14 May 2019 diff hist +30 N Rep:Mod:qx5117 Created page with "== EX3 Section == === BH3 ==="

10 May 2019

• 15:4715:47, 10 May 2019 diff hist +90 MRD:qx5117 →Q9: 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.
• 15:3715:37, 10 May 2019 diff hist +3 MRD:qx5117 →Q9: 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.
• 15:1815:18, 10 May 2019 diff hist +899 MRD:qx5117 →Q9: 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.
• 15:0515:05, 10 May 2019 diff hist +479 MRD:qx5117 →Q9: 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.
• 15:0415:04, 10 May 2019 diff hist 0 N File:HF vib Q9 qx5117.png No edit summary current
• 15:0415:04, 10 May 2019 diff hist 0 N File:HF trans Q9 qx5117.png No edit summary current
• 14:2714:27, 10 May 2019 diff hist −95 MRD:qx5117 →Q9: 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.
• 14:2714:27, 10 May 2019 diff hist 0 N File:H2 vib Q9 qx5117.png No edit summary current
• 14:2614:26, 10 May 2019 diff hist 0 N File:H2 trans Q9 qx5117.png No edit summary current
• 13:5913:59, 10 May 2019 diff hist +3 MRD:qx5117 →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.
• 13:5813:58, 10 May 2019 diff hist 0 N File:Surface Plot Q2 qx5117.png No edit summary current
• 13:5813:58, 10 May 2019 diff hist 0 N File:Surface Plot dist Q2 qx5117.png No edit summary current
• 13:4513:45, 10 May 2019 diff hist +190 MRD:qx5117 →Q9: 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.
• 12:5212:52, 10 May 2019 diff hist +642 MRD:qx5117 →Q5: 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?

9 May 2019

• 16:5216:52, 9 May 2019 diff hist +144 MRD:qx5117 →Molecular Reaction Dynamics: Applications to Triatomic systems
• 16:5016:50, 9 May 2019 diff hist +12 MRD:qx5117 No edit summary
• 16:4916:49, 9 May 2019 diff hist +498 MRD:qx5117 →Q5: 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?
• 15:4915:49, 9 May 2019 diff hist +52 MRD:qx5117 →Q8: 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.
• 15:4815:48, 9 May 2019 diff hist +157 MRD:qx5117 →Q8: 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.
• 15:4415:44, 9 May 2019 diff hist +165 MRD:qx5117 →Q8: 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.
• 15:3815:38, 9 May 2019 diff hist +255 MRD:qx5117 →Q8: 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.
• 15:3515:35, 9 May 2019 diff hist +40 MRD:qx5117 →Q8: 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.
• 15:2915:29, 9 May 2019 diff hist +85 MRD:qx5117 →Q8: 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.
• 15:2015:20, 9 May 2019 diff hist −2 MRD:qx5117 →Q8: 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.
• 15:2015:20, 9 May 2019 diff hist +98 MRD:qx5117 →Q8: 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.
• 15:2015:20, 9 May 2019 diff hist 0 N File:Energy Q8 qx5117.png No edit summary current
• 15:1915:19, 9 May 2019 diff hist 0 N File:Momentum Q8 qx5117.png No edit summary current
• 15:1915:19, 9 May 2019 diff hist 0 N File:Contour Q8 qx5117.png No edit summary current
• 14:5314:53, 9 May 2019 diff hist +25 MRD:qx5117 →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?
• 14:5114:51, 9 May 2019 diff hist +18 MRD:qx5117 →Q7: Report the activation energy for both reactions.
• 14:5014:50, 9 May 2019 diff hist +224 MRD:qx5117 →Q7: Report the activation energy for both reactions.
• 14:4714:47, 9 May 2019 diff hist +78 MRD:qx5117 →Q7: Report the activation energy for both reactions.
• 14:4714:47, 9 May 2019 diff hist 0 N File:Energy plot Q7 HF qx5117.png No edit summary current
• 14:4714:47, 9 May 2019 diff hist 0 N File:Energy plot Q7 H2 qx5117.png No edit summary current
• 14:4614:46, 9 May 2019 diff hist +1 MRD:qx5117 →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?
• 14:4514:45, 9 May 2019 diff hist +9 MRD:qx5117 →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?
• 14:4514:45, 9 May 2019 diff hist +333 MRD:qx5117 →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?
• 14:4114:41, 9 May 2019 diff hist 0 N File:Surface Plot Q6 qx5117.png No edit summary current
• 14:4014:40, 9 May 2019 diff hist +11 MRD:qx5117 →Q6: Locate the approximate position of the transition state.
• 14:2414:24, 9 May 2019 diff hist 0 MRD:qx5117 →Q6: Locate the approximate position of the transition state.