Walsh diagram

A Walsh diagram is a graphical representation, in which the geometry of a molecule is plotted against the energy level of the atomic orbitals. It allows predictions to bond angles in small molecules with the same number of valence electrons and consequently also on the reactivity.

History

After preliminary Robert Mulliken Arthur Donald Walsh published 1976 interpretations of the subject matter. He wore ionization energies on opposite bond angles.

Creation

The molecule is in the ground state observed with the Hartree- Fock method. Electrons that are not valence electrons are ignored. Then individual states are calculated, which deviate from this fundamental equilibrium state. In each case, for a point, the energy is calculated, eg as Harmonic oscillator or Morse potential as cases of Born- Oppenheimer approximation. The calculation is performed for multiple angle with maintained bond length.