Bond Order Densities in Real Space.

Area of Science:

• Quantum Chemistry
• Computational Chemistry
• Chemical Bonding Theory

Background:

• Natural adaptive orbitals provide insights into electronic structure.
• Understanding chemical bond evolution requires advanced visualization tools.

Purpose of the Study:

• Introduce and define bond order density (BOD).
• Develop a method to visualize covalent bond order and its components ('bonding channels').
• Demonstrate BOD's applicability across various chemical scenarios.

Main Methods:

• Utilize natural adaptive orbitals framework.
• Compute bond order density (BOD) at different levels of theory (correlated and noncorrelated).
• Apply BOD to analyze ground and excited electronic states.

Main Results:

• BOD successfully visualizes global covalent bond order distribution.
• Identified and visualized individual 'bonding channels' within chemical bonds.
• Analyzed bonding in diatomics (including dicarbon), polyatomics, and excited states, revealing exotic behaviors.

Conclusions:

• Bond order density (BOD) offers a powerful, versatile tool for analyzing chemical bonds.
• BOD provides detailed insights into bond-forming, bond-breaking, and bond-evolution processes.
• The method is applicable to diverse chemical systems and electronic states.