The index

Every orbital, by what it encloses

An orbital picture is a contour at a level somebody chose. This is every orbital contour in the collection, the fraction of the density each one encloses, and the level of the wavefunction it sits at.

"The ninety per cent probability surface" is the stock caption under an orbital, and it is very often not what has been plotted, because nobody did the integral. Two textbooks print the same orbital at visibly different sizes with the same words underneath, and neither says which surface it drew.

Here the level is found by integrating the density and bisecting until the enclosed fraction is the one claimed, and the integral is run again on the level that is drawn — so a picture captioned ninety per cent encloses ninety per cent, not eighty-five.

Every number below was read back out of the finished drawing, not from the request that produced it. The fraction is the one each essay's caption states; the level is the value of the wavefunction that encloses that fraction, found by the integral rather than chosen.

45 contours, sorted by shell and then by how much of the density each encloses. Levels are in atomic units, as |ψ| — the value of the wavefunction on the surface, not the density. Enclosing more of the density always needs a lower contour, and every row obeys that. All of it is one-electron and hydrogen-like; a many-electron atom has no exact orbitals at all.

Orbital Encloses Level, |ψ| Where it is drawn
1s 99.9% 2.06e-3 The tenth that is not drawn
1s 99% 8.44e-3 Say what it encloses, Where the electron is and 5 more
1s 90% 3.94e-2 What an orbital is, Orbitals are not where the electron is and 11 more
1s 50% 1.48e-1 Overlap decides, What an orbital is and 9 more
2s 99% 1.84e-3 Say what it encloses, A slice is not the surface and 2 more
2s 90% 7.40e-3 What an orbital is, Orbitals are not where the electron is and 10 more
2s 50% 2.05e-2 Exactly zero, Say what it encloses and 6 more
2s 5% 2.70e-2 What the screening model cannot see
2s (Z = 2.00) 90% 2.09e-2 One level is not one comparison, The isovalue nobody chose
2s (Z = 3.00) 90% 3.85e-2 One level is not one comparison, The isovalue nobody chose
2s (Z = 3.25) 50% 1.20e-1 A double bond is not two single bonds
2s (Z = 4.00) 90% 5.92e-2 One level is not one comparison, The isovalue nobody chose
2s (Z = 6.00) 90% 1.09e-1 One level is not one comparison, The isovalue nobody chose
2s (Z = 8.00) 90% 1.67e-1 One level is not one comparison, The isovalue nobody chose
2px 90% 9.49e-3 Complex harmonics against real ones, A filled shell has no shape
2px 50% 3.16e-2 Overlap decides, Exactly zero and 2 more
2px (Z = 3.25) 50% 1.85e-1 A double bond is not two single bonds
2py 90% 9.49e-3 Complex harmonics against real ones, A filled shell has no shape
2py 50% 3.16e-2 A filled shell has no shape
2pz 99% 2.18e-3 A slice is not the surface
2pz 95% 5.99e-3 Say what it encloses
2pz 90% 9.48e-3 What an orbital is, Orbitals are not where the electron is and 8 more
2pz 60% 2.61e-2 Say what it encloses
2pz 50% 3.16e-2 Overlap decides, Exactly zero and 5 more
2pz 5% 6.38e-2 What the screening model cannot see
2pz (Z = 3.25) 90% 5.55e-2 What an electron actually feels
2pz (Z = 3.25) 50% 1.85e-1 A double bond is not two single bonds
2pz (Z = 5.85) 90% 1.34e-1 What an electron actually feels
2pz (Z = 8.50) 90% 2.35e-1 What an electron actually feels
3s 99% 7.15e-4 Say what it encloses, The surface a table draws
3s 90% 2.64e-3 Say what it encloses, Where the electron is and 5 more
3s 50% 6.24e-3 Say what it encloses, One level is not one comparison and 1 more
3pz 99% 7.91e-4 A slice is not the surface
3pz 90% 3.03e-3 One level is not one comparison, The isovalue nobody chose and 1 more
3dx2-y2 90% 3.78e-3 Orbitals are not where the electron is, Complex harmonics against real ones and 1 more
3dxy 99% 9.16e-4 A slice is not the surface
3dxy 90% 3.78e-3 What an orbital is, Orbitals are not where the electron is and 3 more
3dxz 90% 3.78e-3 A filled shell has no shape
3dz2 99% 8.92e-4 Say what it encloses, A slice is not the surface
3dz2 90% 3.60e-3 What an orbital is, Orbitals are not where the electron is and 6 more
3dz2 50% 1.07e-2 Say what it encloses, One level is not one comparison
3dz2 (Z = 3.60) 90% 2.46e-2 What an electron actually feels
4s 99% 3.58e-4 The isovalue nobody chose, A slice is not the surface
4s 90% 1.24e-3 One level is not one comparison, The isovalue nobody chose and 1 more
4s 50% 2.68e-3 The isovalue nobody chose

Every contour above is solved the same way — by integrating the density inside a candidate surface and bisecting on the level — whether it appears as a single orbital, a set of orbitals at several levels, an enclosed-fraction curve or an overlap picture. Every figure lists the diagrams by kind.

What the choice costs

The same orbital at three levels, at one scale — the figure this index exists to generalise.

One orbital at 50%, 90%, 99%. The same orbital drawn at the enclosed fractions 50 per cent, 90 per cent, 99 per cent, all at one scale. The pictures differ substantially, and a caption that says only "the orbital" does not distinguish them — which is why every figure here states its level. Contours drawn: 1s at 50% of its density, |ψ| = 1.48e-1; 1s at 90% of its density, |ψ| = 3.94e-2; 1s at 99% of its density, |ψ| = 8.44e-3.
Fig. 1 One 1s orbital at the contours enclosing half, nine tenths and ninety-nine hundredths of its density. The radii differ by more than a factor of two across that range, and a caption saying only “the 1s orbital” does not distinguish them. Every row in the table above is one of these choices, made explicit.

Every figure · Say what it encloses · What is refuted here