Chemical bond overlap descriptors from MCSCF wavefunctions

Important milestone: derivation of overlap density descriptors from MCSCF wave function.

Significant agreement between overlap densities obtained from LMOs and CMOs.

In-depth study of archetype systems HnX−OH (X = Li, B, C, N, O, and F).

The covalent C-O bond exhibits concentrated overlap density.

The O-O bond displays an overlap density depletion, arising from resonant covalent and ionic effects.

The upcoming thorough evaluation of OP/TOP descriptors will bolster these discoveries.