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
  • 9,076
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
  • 9,076
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
  • 9,076

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