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Results tagged with orbitals
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An orbital is a one-electron wavefunction, usually derived by solving the Schrodinger equation. This tag applies to questions about all forms of orbitals; additionally, questions about the construction and properties of molecular orbitals should be tagged with [molecular-orbital-theory].
43
votes
Why is the 2s orbital lower in energy than the 2p orbital when the electrons in 2s are usual...
Nonetheless it is completely misleading, since $\mathrm{2s}$ and $\mathrm{2p}$ orbitals are only well-defined in hydrogen and other ions with only one electron, and furthermore that all orbitals of the … $\mathrm{2s}$ orbitals. …
- 2,681
37
votes
Accepted
Striking examples where Kohn-Sham orbitals clearly have no physical meaning
However, it has been empirically observed that many times, Kohn-Sham orbitals often do look very much like Hartree-Fock orbitals, which do have accepted physical interpretations in molecular orbital theory … of any orbitals should always be undertaken with caution. …
- 2,681
15
votes
Symmetry lost in orbitals?
Defining orbitals does not break spatial symmetry. … The other thing to remember is that all the $p$ orbitals are (essentially) degenerate and so you can take any linear superposition of them you want. …
- 2,681