User contributions for Yg5615

17 October 2017

• 12:1112:11, 17 October 2017 diff hist +489 Rep:MgO5615 →Analysis Tag: Visual edit
• 08:4608:46, 17 October 2017 diff hist +2,187 Rep:MgO5615 →Analysis
• 08:3908:39, 17 October 2017 diff hist +463 Rep:MgO5615 →Analysis Tag: Visual edit

16 October 2017

• 22:1922:19, 16 October 2017 diff hist +65 Rep:MgO5615 →Introduction Tag: Visual edit
• 21:0421:04, 16 October 2017 diff hist +178 Rep:MgO5615 →Introduction Tag: Visual edit
• 20:3520:35, 16 October 2017 diff hist +554 Rep:MgO5615 No edit summary Tag: Visual edit
• 20:1920:19, 16 October 2017 diff hist +175 Rep:MgO5615 →Analysis Tag: Visual edit
• 15:4715:47, 16 October 2017 diff hist +77 m Rep:MgO5615 No edit summary Tag: Visual edit
• 13:4313:43, 16 October 2017 diff hist +21 N Rep:MgO5615 Created page with "MgO Computational Lab"

19 May 2017

• 16:4816:48, 19 May 2017 diff hist 0 MRD:yguo →Report the activation energy for both reactions.
• 16:4516:45, 19 May 2017 diff hist 0 MRD:yguo →Finding the transition state
• 16:4416:44, 19 May 2017 diff hist +22 MRD:yguo /* Setup initial conditions starting at the bottom of the entry channel, with very low vibrational motion on on the H - F bond, and an arbitrarily high value of pHH above the activation energy (an H atom colliding with a high kinetic energy). Try to ob...
• 16:3016:30, 19 May 2017 diff hist 0 MRD:yguo /* Setup a calculation starting on the side of the reactants of F + H2, at the bottom of the well rHH = 0.74, with a momentum pFH = -0.5, and explore several values of pHH in the range -3 to 3 (explore values also close to these limits). What do you ob...
• 15:3015:30, 19 May 2017 diff hist +201 MRD:yguo /* Identify a set of initial conditions that results in a reactive trajectory for the F + H2, and look at the “Animation” and “Internuclear Momenta vs Time”. In light of the fact that energy is conserved, discuss the mechanism of release of the...
• 14:3014:30, 19 May 2017 diff hist +1,557 MRD:yguo →For the same initial position, increase slightly the momentum pFH = -0.8, and considerably reduce the overall energy of the system by reducing the momentum pHH = 0.1. What do you observe now?
• 13:4813:48, 19 May 2017 diff hist +584 MRD:yguo /* Setup a calculation starting on the side of the reactants of F + H2, at the bottom of the well rHH = 0.74, with a momentum pFH = -0.5, and explore several values of pHH in the range -3 to 3 (explore values also close to these limits). What do you ob...
• 13:3113:31, 19 May 2017 diff hist +687 MRD:yguo /* Identify a set of initial conditions that results in a reactive trajectory for the F + H2, and look at the “Animation” and “Internuclear Momenta vs Time”. In light of the fact that energy is conserved, discuss the mechanism of release of the...
• 12:5812:58, 19 May 2017 diff hist +12 MRD:yguo →Report the activation energy for both reactions.
• 12:5612:56, 19 May 2017 diff hist −1 MRD:yguo →Finding the transition state
• 12:5612:56, 19 May 2017 diff hist +1 MRD:yguo →Finding the transition state
• 12:5612:56, 19 May 2017 diff hist +626 MRD:yguo →Locate the approximate position of the transition state.

18 May 2017

• 22:4622:46, 18 May 2017 diff hist −3 MRD:yguo /* Identify a set of initial conditions that results in a reactive trajectory for the F + H2, and look at the “Animation” and “Internuclear Momenta vs Time”. In light of the fact that energy is conserved, discuss the mechanism of release of the...
• 22:4622:46, 18 May 2017 diff hist +271 MRD:yguo →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
• 22:4222:42, 18 May 2017 diff hist 0 N File:Yg HHH path5.png No edit summary current
• 22:4222:42, 18 May 2017 diff hist 0 N File:Yg HHH path4.png No edit summary current
• 22:4122:41, 18 May 2017 diff hist 0 N File:Yg HHH path1.png No edit summary current
• 22:4122:41, 18 May 2017 diff hist 0 N File:Yg HHH path2.png No edit summary current
• 22:4022:40, 18 May 2017 diff hist 0 N File:Yg HHH path3.png No edit summary current
• 22:4022:40, 18 May 2017 diff hist +40 MRD:yguo →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
• 22:2922:29, 18 May 2017 diff hist +29 MRD:yguo →Comment on how the mep and the trajectory you just calculated differ.
• 22:2722:27, 18 May 2017 diff hist +42 MRD:yguo →Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with a “Internuclear Distances vs Time” screenshot for a relevant trajectory.
• 22:1922:19, 18 May 2017 diff hist +87 MRD:yguo →Examining the Potential Energy Surface
• 22:0522:05, 18 May 2017 diff hist −1 MRD:yguo →Examining the Potential Energy Surface
• 22:0422:04, 18 May 2017 diff hist +1 MRD:yguo →Examining the Potential Energy Surface
• 22:0422:04, 18 May 2017 diff hist +47 MRD:yguo →What value does the total gradient of the potential energy surface have at a minimum and at a transition structure? Briefly explain how minima and transition structures can be distinguished using the curvature of the potential energy surface.
• 21:2521:25, 18 May 2017 diff hist +461 MRD:yguo →What value does the total gradient of the potential energy surface have at a minimum and at a transition structure? Briefly explain how minima and transition structures can be distinguished using the curvature of the potential energy surface.
• 20:3520:35, 18 May 2017 diff hist +2 MRD:yguo →Reaction of H + H-H
• 20:3420:34, 18 May 2017 diff hist +224 MRD:yguo →Reaction of H + H-H
• 20:0820:08, 18 May 2017 diff hist +646 MRD:yguo →Reaction of F + H-H
• 19:5219:52, 18 May 2017 diff hist +77 MRD:yguo /* Identify a set of initial conditions that results in a reactive trajectory for the F + H2, and look at the “Animation” and “Internuclear Momenta vs Time”. In light of the fact that energy is conserved, discuss the mechanism of release of the...
• 19:5019:50, 18 May 2017 diff hist 0 N File:Yg FHH KE.png No edit summary current
• 19:5019:50, 18 May 2017 diff hist 0 N File:Yg FHH momentum.png No edit summary current
• 19:4919:49, 18 May 2017 diff hist 0 N File:FHH path.png No edit summary current
• 19:4819:48, 18 May 2017 diff hist +957 MRD:yguo /* Identify a set of initial conditions that results in a reactive trajectory for the F + H2, and look at the “Animation” and “Internuclear Momenta vs Time”. In light of the fact that energy is conserved, discuss the mechanism of release of the...
• 18:5518:55, 18 May 2017 diff hist +38 MRD:yguo /* Identify a set of initial conditions that results in a reactive trajectory for the F + H2, and look at the “Animation” and “Internuclear Momenta vs Time”. In light of the fact that energy is conserved, discuss the mechanism of release of the...
• 14:1714:17, 18 May 2017 diff hist +144 MRD:yguo →What value does the total gradient of the potential energy surface have at a minimum and at a transition structure? Briefly explain how minima and transition structures can be distinguished using the curvature of the potential energy surface.
• 13:5713:57, 18 May 2017 diff hist +704 MRD:yguo →Reaction of F + H-H
• 12:4512:45, 18 May 2017 diff hist +5 MRD:yguo →Reaction of F + H-H

17 May 2017

• 13:0013:00, 17 May 2017 diff hist +316 MRD:yguo No edit summary
• 12:0112:01, 17 May 2017 diff hist +451 MRD:yguo No edit summary