Reduced Radial Electric Quadrupole Moment Function for Diatomic Molecules.

Area of Science:

• Theoretical Chemistry
• Computational Quantum Chemistry
• Molecular Spectroscopy

Background:

• Accurate representation of molecular properties is crucial for understanding chemical phenomena.
• Electric quadrupole moment functions (EQMFs) are important molecular properties, particularly for diatomic molecules.
• Existing methods for constructing EQMFs can be complex and computationally intensive.

Purpose of the Study:

• To explore the construction of global electric quadrupole moment functions (EQMFs) for diatomic molecules.
• To investigate the utility of the reduced radial curve (RRC) approach for developing accurate EQMF representations.
• To provide a novel, simplified functional representation for EQMFs.

Main Methods:

• Performing model calculations for the ground electronic states of H2 and HF.
• Utilizing the reduced radial curve (RRC) framework.
• Morphing theoretical approximants of EQMFs.

Main Results:

• The reduced quadrupole moment curves constructed using the RRC approach closely match their best analytic counterparts.
• These RRC-based curves serve as accurate few-parameter representations of EQMFs.
• The study demonstrates the effectiveness of the RRC approach for diatomic molecules like H2 and HF.

Conclusions:

• The reduced radial curve approach provides an effective method for constructing global electric quadrupole moment functions for diatomic molecules.
• The derived few-parameter representations are accurate and offer a significant improvement over existing methods.
• This work introduces a novel and accessible functional representation for molecular EQMFs.