User contributions for Hyt215

4 November 2017

• 02:0602:06, 4 November 2017 diff hist 0 N File:THY-TS-25-CYCLOHEXADIENE-631.LOG No edit summary current
• 02:0202:02, 4 November 2017 diff hist +513 Rep:TransitionStates-HYT215 No edit summary Tag: Visual edit
• 02:0102:01, 4 November 2017 diff hist +48 Rep:TransitionStates-HYT215-Ex1 No edit summary

3 November 2017

• 22:5222:52, 3 November 2017 diff hist +138 Rep:TransitionStates-HYT215 No edit summary Tag: Visual edit
• 21:5521:55, 3 November 2017 diff hist 0 N File:THY-TS Ex2 Reaction Scheme.png No edit summary
• 14:5614:56, 3 November 2017 diff hist +317 Rep:TransitionStates-HYT215-Ex1 No edit summary
• 14:2614:26, 3 November 2017 diff hist −84 Rep:TransitionStates-HYT215-test No edit summary
• 14:1914:19, 3 November 2017 diff hist 0 N File:THY-TS-18-COMBINE2-TS-IRC-PM6.LOG No edit summary current
• 11:0811:08, 3 November 2017 diff hist +228 Rep:TransitionStates-HYT215 No edit summary Tag: Visual edit
• 10:3110:31, 3 November 2017 diff hist +1,577 Rep:TransitionStates-HYT215-Ex1 No edit summary
• 10:1610:16, 3 November 2017 diff hist 0 N File:THY-TS-24-CYCLOHEXENE.LOG No edit summary current
• 10:0410:04, 3 November 2017 diff hist 0 N File:THY-TS-19-CYCLOHEXADIENE.LOG No edit summary current
• 09:4709:47, 3 November 2017 diff hist +15 Rep:TransitionStates-HYT215-test No edit summary
• 02:3002:30, 3 November 2017 diff hist +375 N Rep:TransitionStates-HYT215-test Created page with "<jmol> <jmolApplet> <color>white</color> <size>400</size> <script>frame 14; measure 11 14; measure 4 7; measure 7 9; measure 9 1; select atomno=[4 7 9 1 11 14]; label..."
• 01:5801:58, 3 November 2017 diff hist 0 Rep:TransitionStates-HYT215-Ex1 No edit summary
• 01:5701:57, 3 November 2017 diff hist +64 Rep:TransitionStates-HYT215-Ex1 No edit summary
• 01:4101:41, 3 November 2017 diff hist +1,209 Rep:TransitionStates-HYT215-Ex1 No edit summary
• 01:3901:39, 3 November 2017 diff hist 0 N File:THY-TS-18-COMBINE2-TS.LOG No edit summary current
• 01:3701:37, 3 November 2017 diff hist +813 Rep:TransitionStates-HYT215-Ex1 No edit summary
• 01:3201:32, 3 November 2017 diff hist 0 N File:THY-TS-18-ETHENE2.LOG No edit summary current
• 01:2901:29, 3 November 2017 diff hist 0 Rep:TransitionStates-HYT215-Ex1 No edit summary
• 01:1501:15, 3 November 2017 diff hist +498 Rep:TransitionStates-HYT215 →Introduction Tag: Visual edit
• 01:1401:14, 3 November 2017 diff hist +400 N Rep:TransitionStates-HYT215-Ex1 Created page with "{| class="wikitable" ! colspan="2" |Butadiene ! colspan="2" |Ethene |- |MO 12 (LUMO) |<jmol> <jmolApplet> <color>white</color> <size>200</size> <script>frame 2; mo 47; mo..." Tag: Visual edit: Switched
• 01:1201:12, 3 November 2017 diff hist 0 N File:THY-TS-18-BUTA2.LOG No edit summary current
• 00:4000:40, 3 November 2017 diff hist +933 Rep:TransitionStates-HYT215 →Reaction of Butadiene with Ethylene Tag: Visual edit
• 00:1500:15, 3 November 2017 diff hist +322 Rep:TransitionStates-HYT215 No edit summary Tag: Visual edit

2 November 2017

• 19:5919:59, 2 November 2017 diff hist +856 Rep:TransitionStates-HYT215 No edit summary Tag: Visual edit
• 18:5518:55, 2 November 2017 diff hist 0 N File:THY-TS Ex1.png No edit summary current
• 16:2416:24, 2 November 2017 diff hist +1,333 Rep:TransitionStates-HYT215 → Exercise 3: Diels-Alder vs Cheletropic Tag: Visual edit

31 October 2017

• 17:2817:28, 31 October 2017 diff hist +4,429 N Rep:TransitionStates-HYT215 Created page with "== Introduction == == Exercise 1: Reaction of Butadiene with Ethylene THY-TS-18 == # MO diagram for the formation of the TS --> basic symmetry labels # Include Jmol for HOMO..." Tag: Visual edit

5 May 2017

• 15:5315:53, 5 May 2017 diff hist +6 MRD:hyt215 No edit summary Tag: Visual edit
• 15:5315:53, 5 May 2017 diff hist −6 MRD:hyt215 →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. Tag: Visual edit
• 15:5215:52, 5 May 2017 diff hist +260 MRD:hyt215 →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. Tag: Visual edit
• 11:5411:54, 5 May 2017 diff hist +912 MRD:hyt215 →In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. How could this be confirmed experimentally? Tag: Visual edit
• 01:5501:55, 5 May 2017 diff hist +211 MRD:hyt215 →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. Tag: Visual edit
• 01:0501:05, 5 May 2017 diff hist −533 MRD:hyt215 →What would change if we used the initial conditions r1 = rts and  r2 = rts+0.01 instead? Tag: Visual edit
• 00:3300:33, 5 May 2017 diff hist +1,061 MRD:hyt215 →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? Tag: Visual edit
• 00:2200:22, 5 May 2017 diff hist 0 N File:Hyt215 Reactivity 7.png No edit summary current

4 May 2017

• 20:4520:45, 4 May 2017 diff hist 0 N File:Hyt215 Transition State Trajectory FHH.png No edit summary current
• 16:3616:36, 4 May 2017 diff hist +95 MRD:hyt215 →In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. How could this be confirmed experimentally? Tag: Visual edit
• 16:0816:08, 4 May 2017 diff hist +38 MRD:hyt215 →Complete the table by adding a column reporting if the trajectory is reactive or unreactive. For each set of initial conditions, provide a screenshot of the trajectory and a small description for what happens along the trajectory. Tag: Visual edit
• 16:0616:06, 4 May 2017 diff hist +1,691 MRD:hyt215 →Complete the table by adding a column reporting if the trajectory is reactive or unreactive. For each set of initial conditions, provide a screenshot of the trajectory and a small description for what happens along the trajectory. Tag: Visual edit
• 14:3714:37, 4 May 2017 diff hist 0 N File:Hyt215 Reactivity 5.png No edit summary current
• 14:3614:36, 4 May 2017 diff hist 0 N File:Hyt215 Reactivity 4.png No edit summary current
• 14:3614:36, 4 May 2017 diff hist 0 N File:Hyt215 Reactivity 3.png No edit summary current
• 14:3314:33, 4 May 2017 diff hist 0 N File:Hyt215 Reactivity 2.png No edit summary current
• 14:3214:32, 4 May 2017 diff hist 0 N File:Hyt215 Reactivity 1.png No edit summary current

2 May 2017

• 23:5523:55, 2 May 2017 diff hist +703 MRD:hyt215 No edit summary Tag: Visual edit
• 23:4123:41, 2 May 2017 diff hist +2,836 MRD:hyt215 →Complete the table by adding a column reporting if the trajectory is reactive or unreactive. For each set of initial conditions, provide a screenshot of the trajectory and a small description for what happens along the trajectory. Tag: Visual edit
• 20:0920:09, 2 May 2017 diff hist −24 MRD:hyt215 →Look at the “Internuclear Distances vs Time” and “Internuclear Momenta vs Time”. Take note of the final values of the positions r1(t) r2(t) and the average momenta  p1(t) p2(t) at large t. Tag: Visual edit