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 ...
- 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 ...
- 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 ...
- 9,045
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 ...
- 9,076
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