Polarization Functions Explained
Adding polarization functions introduces extra atomic orbitals to enhance the flexibility of molecular orbitals, even when certain orbitals, like d orbitals, aren't occupied. This approach allows for a more accurate representation of the true molecular orbital by approximating it with a combination of atomic orbitals. Additionally, diffuse functions can help model atoms with weakly held outer electrons by increasing electron density in their outer regions.In this clip
From this podcast
The Science of Everything Podcast
Episode 120: Computational Chemistry Part 2
Related Questions