Quantum mechanics · WebGPU · Exact

Hydrogen's orbitals

The electron in a hydrogen atom, drawn from Schrödinger's exact solution: every orbital up to n = 4 as a cloud of probability, coloured by its quantum phase. Mix two states and the cloud starts to move, sloshing at the frequency of the light it would give off.

Starting the GPU…

One electron, solved exactly

Hydrogen is one proton and one electron, and it is the only atom whose Schrödinger equation can be solved with pen and paper. Schrödinger did it in 1926. The solutions are labelled by three whole numbers. The shell n sets the energy, −13.6 eV/n². The shape l runs from 0 to n − 1 and is written s, p, d, f. The turn m runs from −l to l and says how the electron circulates around the vertical axis.

Nothing here is simulated or approximated. For every pixel, the GPU walks a ray through the atom and evaluates the exact wavefunction ψ at 144 points along it. The glow is |ψ|², the probability of finding the electron there. The sphere is sized to hold 99.5 percent of that probability, so its radius is about 5 bohr radii for 1s and nearly 50 for 4s. The readout in the corner gives the real size.

Reading the colours

ψ is a complex number, and its angle is called the phase. The colour shows it: green is a phase of 0, magenta is half a turn, with blue and gold in between. The real orbitals that chemistry uses, such as px or dxy, are real numbers, so they come out in just two colours. The lobes of a p orbital are opposite in sign, one green and one magenta. Switch to complex and pick m = +1. The colour now winds once around the axis, which is the electron's angular momentum. Each real orbital is an equal mix of +m and −m.

Nodes

Choose Slice to cut the atom through its vertical axis. The brightness is on a log scale, so the nodes show as dark lines: places where ψ is exactly zero and the electron is never found. Every state has n − 1 of them. There are l angular nodes, which are planes and cones through the nucleus, and n − l − 1 radial nodes, which are spheres. 2s has one sphere, at exactly 2 bohr radii. 3p has one sphere and one plane. 3dz² has two cones and no sphere.

Superpositions, and light

A single state is called stationary for a reason. Its phase turns at a rate set by its energy, but its cloud never moves. Mix two states with different energies and their phases drift apart. The cloud then moves, repeating with a period of 2πħ/ΔE.

Sloshing mixes 1s with 2p. The cloud swings up and down through the nucleus every 0.41 femtoseconds (Slice shows it best). That swinging charge is an oscillating dipole, like a tiny radio antenna, and it radiates at that frequency. This is the Lyman α line at 121.6 nm, in the ultraviolet. The model computes 121.568 nm, against 121.567 nm measured. The real atom loses the mixture this way in about 1.6 nanoseconds.

Breathing mixes 1s with 2s. The cloud pulses in and out but stays centred, so it has no dipole and cannot shine a single photon. That is why 2s is metastable: it lives about a tenth of a second, nearly a hundred million times longer than 2p. Circling mixes 2p with 3d in the complex basis, and a lump of charge orbits the axis. Standing still mixes 2s with 2p, which have the same energy in this model. The cloud is lopsided, the shape chemists call an sp hybrid, and it never moves.

How it is drawn

Each state is stored as a handful of numbers: e−r/n times a polynomial in r, times a polynomial in x, y and z of degree l. Together these are the Laguerre and spherical-harmonic parts of the textbook solution, rewritten so the GPU never divides by r. The browser builds them when you pick a state, and the shader multiplies them out at every step of every ray. A check script integrates the same numbers. Every state up to n = 4 is normalised to within 10⁻⁶, every pair is orthogonal, and the mean radius matches the exact (3n² − l(l + 1))/2.

What this leaves out

  • Spin and fine structure.Relativity and the electron's spin split the levels by less than 10⁻⁴ eV. The Lamb shift splits 2s from 2p by even less. That is why 2s + 2p would drift very slowly in a real atom.
  • Decay. The superpositions here move forever. A real one radiates its energy away and settles into the lower state.
  • The nucleus is a fixed point. The energies use the reduced mass, which moves them by 0.05 percent. The shapes are drawn with the bohr radius, which is 0.05 percent smaller.

Sources

  • Schrödinger 1926 · E. Schrödinger, Ann. Phys. 384, 361 (1926), "Quantisierung als Eigenwertproblem": the wave equation, solved first for hydrogen
  • Bethe & Salpeter 1957 · H. A. Bethe and E. E. Salpeter, Quantum Mechanics of One- and Two-Electron Atoms, Springer (1957): the radial functions and dipole integrals
  • Griffiths & Schroeter · D. J. Griffiths and D. F. Schroeter, Introduction to Quantum Mechanics, 3rd ed., Cambridge (2018): the hydrogen atom and ⟨r⟩ = (3n² − l(l + 1))/2
  • DLMF 14.30 · NIST Digital Library of Mathematical Functions, §14.30: spherical harmonics and the Condon–Shortley phase
  • CODATA 2018 · E. Tiesinga et al., Rev. Mod. Phys. 93, 025010 (2021): the hartree, the atomic unit of time and the proton–electron mass ratio
  • NIST ASD · NIST Atomic Spectra Database: hydrogen's measured lines (Lyman α at 121.567 nm) and the 2p lifetime of 1.6 ns
  • Breit & Teller 1940 · G. Breit and E. Teller, Astrophys. J. 91, 215 (1940): why 2s cannot decay by one photon, and lives about a tenth of a second