Pseudosymmetry analysis of molecular orbitals

Area of Science:

• Quantum Chemistry
• Computational Chemistry
• Spectroscopy

Background:

• Molecular symmetry is crucial for understanding electronic structure and properties.
• Existing symmetry analysis methods may not fully capture approximate or quasi-symmetric systems.
• Quantifying pseudosymmetry offers a more nuanced approach to molecular symmetry.

Purpose of the Study:

• To introduce a novel pseudosymmetry analysis for molecular orbitals.
• To define molecular pseudosymmetry and its relation to approximate and quasisymmetry.
• To develop a general algorithm for quantifying pseudosymmetry content.

Main Methods:

• Definition of molecular pseudosymmetry and its relationship to approximate and quasisymmetry.
• Development of a general algorithm using finite group algebra to quantify pseudosymmetry.
• Decomposition of molecular orbitals using irreducible representations of reference symmetry point groups.

Main Results:

• A new method for quantifying pseudosymmetry in molecular orbitals is established.
• The algorithm successfully decomposes molecular orbitals based on reference symmetry point groups.
• Pseudosymmetry analysis was applied to polycyclic aromatic hydrocarbons and transition metal complexes.

Conclusions:

• The proposed pseudosymmetry analysis provides a powerful tool for studying molecular orbitals.
• This method enhances the understanding of electronic structure in systems with approximate or distorted symmetry.
• The approach is applicable to diverse chemical systems, including organic molecules and inorganic complexes.