3d 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 (3 for the 3d orbitals)
Function | Equation |
---|---|
Radial wave function, R3d | = (1/9√30) × ρ2 × Z3/2 × e-ρ/2 |
Angular wave functions: | |
Y3dz2 | = √(5/4) × (3z2 – r2)/r2 × (1/4π)1/2 |
Y3dyz | = √(60/4) × yz/r2 × (1/4π)1/2 |
Y3dxz | = √(60/4) × xz/r2 × (1/4π)1/2 |
Y3dxy | = √(15/4) × 2xy/r2 × (1/4π)1/2 |
Y3dx2-y2 | = √(15/4) × (x2 - y2)/r2 × (1/4π)1/2 |
Wave functions: | |
ψ3dz2 | = R3d × Y3dz2 |
ψ3dyz | = R3d × Y3dyz |
ψ3dxz | = R3d × Y3dxz |
ψ3dxy | = R3d × Y3dxy |
ψ3dx2-y2 | = R3d × Y3dx2-y2 |
Electron density | = ψ3d2 |
Radial distribution function | = r2R3d2 |
There are five real 3d orbitals. The radial equations for all the 3d 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 3d3z2 – r2 orbital is abbreviated to 3dz2.
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.
The OrbitronTM, a gallery of orbitals on the WWW: https://winter.group.shef.ac.uk/orbitron/
Copyright 2002-2023 Prof. Mark Winter [The University of Sheffield]. All rights reserved.