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16 votes

How reactivity of a organic molecule depends upon HOMO and LUMO

The HOMO-LUMO gap is only weakly correlated with the reactivity of the molecule. Many sources, however, only point out the correlation between the HOMO-LUMO gap and reactivity, but fail to point out ...
wzkchem5's user avatar
  • 9,670
9 votes

How spin-orbit coupling makes spin-forbidden reactions possible?

TL;DR: The statement $[H,S^2]=0$ indeed holds for no-pair (i.e. without considering the production of electron-positron pairs) calculations of hydrogen-like ions, but not for general atoms and ...
wzkchem5's user avatar
  • 9,670
4 votes

How to simulate on a computer dissolution of one substance by another?

Sure, this is done all the time in predicting solvation free energies using molecular dynamics. For example: "Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy ...
Geoff Hutchison's user avatar
3 votes

How do scalar states with different multiplities make spin-forbidden reactions possible?

No, the presence of scalar states with different multiplicities is only a necessary condition for spin-forbidden reaction to take place (because otherwise there are no spin-forbidden reactions), but ...
wzkchem5's user avatar
  • 9,670
2 votes
Accepted

How to Model Cations or Anions for Activation Energy Barrier Calculation in VASP for Electron Exchange Reactions?

The short answer is, unfortunately, you cannot model electron transfer or exchange directly. While it is possible to specify a total charge on the system with NELECT, VASP will decide itself where the ...
Andrey Poletayev's user avatar

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