Information-scattering perspective on orbital hybridization

Area of Science:

• Quantum Chemistry
• Information Theory
• Chemical Bonding

Background:

• The transformation of atomic orbitals (AO) to molecular orbitals (MO) forms the basis of electronic structure in molecules.
• Understanding the nature of chemical bonds (covalency and ionicity) is crucial in chemistry.
• Existing methods for quantifying bond properties can be computationally intensive or lack information-theoretic depth.

Purpose of the Study:

• To apply information-theoretic concepts to analyze chemical bonding and atomic valence states.
• To develop novel measures of bond covalency and ionicity using conditional entropy and mutual information.
• To investigate entropic indices for characterizing electron delocalization and polarization in atomic valence states.

Main Methods:

• Utilizing communication theory to model the transformation of atomic orbitals (AO) into molecular orbitals (MO).
• Calculating conditional-entropy and mutual-information descriptors for molecular systems.
• Applying information-theoretic approach to one-center orbital transformations and hybrid orbital (HO) occupations.
• Examining entropic indices for selected valence states of carbon, including different hybridization schemes.

Main Results:

• Novel information-theoretic measures for bond covalency and ionicity have been established.
• Entropic indices successfully characterize one-center electron polarization (ionicity) and delocalization (covalency).
• The approach provides a measure of 'order' and 'disorder' (electron uncertainty) in atomic valence states.
• An exact hybrid orbital (HO)-occupation subchannel was derived, accurately reproducing average AO occupations.

Conclusions:

• The information-theoretic framework offers a powerful new perspective on chemical bonding.
• Entropic indices provide a quantitative and intuitive understanding of atomic valence states and electron distribution.
• This methodology can be extended to analyze multicenter probability scattering and chemical bonds in molecules.