5d atomic orbitals equations

The symbols used in the following are:

  • r = radius expressed in atomic units (1 Bohr radius = 52.9 pm)
  • π = 3.14159 approximately
  • e = 2.71828 approximately
  • Z = effective nuclear charge for that orbital in that atom.
  • ρ = 2Zr/n where n is the principal quantum number (5 for the 5d orbitals)
Table of equations for the 5d orbitals.
Function Equation
Radial wave function, R5d = (1/150√70) × (42 - 14ρ + ρ2)ρ2 × Z3/2 × e-ρ/2
Angular wave functions:
Y5dz2 = √(5/4) × (3z2r2)/r2 × (1/4π)1/2
Y5dyz = √(60/4) × yz/r2 × (1/4π)1/2
Y5dxz = √(60/4) × xz/r2 × (1/4π)1/2
Y5dxy = √(15/4) × 2xy/r2 × (1/4π)1/2
Y5dx2-y2 = √(15/4) × (x2 - y2)/r2 × (1/4π)1/2
Wave functions:
ψ5dz2 = R5d × Y5dz2
ψ5dyz = R5d × Y5dyz
ψ5dxz = R5d × Y5dxz
ψ5dxy = R5d × Y5dxy
ψ5dx2-y2 = R5d × Y5dx2-y2
Electron density = ψ5d2
Radial distribution function = r2R5d2

There are five real 5d orbitals. The radial equations for all the 5d orbitals are the same. The real angular functions differ for each and these are listed above.

Each of the orbitals is named for the expression based upon x, y, and z in the angular wave function, but the 5d3z2r2 orbital is abbreviated to 5dz2.

For s-orbitals the radial distribution function is given by 4πr2ψ2, but for non-spherical orbitals (where the orbital angular momentum quantum number l > 0) the expression is as above. See D.F. Shriver and P.W. Atkins, Inorganic Chemistry, 3rd edition, Oxford, 1999, page 15.


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