The potential energy surface of the Ar-CO complex obtained using high-resolution data

Area of Science:

• Physical Chemistry
• Spectroscopy
• Computational Chemistry

Background:

• The Ar-CO complex is a van der Waals system crucial for understanding intermolecular forces.
• High-resolution spectroscopic data provides detailed insights into molecular interactions.

Purpose of the Study:

• To determine the potential energy surface (PES) of the Ar-CO complex.
• To refine theoretical models for van der Waals complexes using spectroscopic data.

Main Methods:

• Global analysis of high-resolution microwave and infrared spectroscopic data.
• Utilizing a theoretical model Hamiltonian accounting for large amplitude van der Waals modes and overall rotation.
• Fitting experimental data to a refined potential energy function.

Main Results:

• A precise potential energy surface for the Ar-CO complex in the vCO = 0 state was retrieved.
• The analysis achieved a root-mean-square deviation of 18 MHz for microwave and 1.4 x 10(-3) cm(-1) for infrared data.
• Fifteen potential energy parameters, two kinetic, and two distortion parameters were determined.

Conclusions:

• The derived potential energy surface is in good agreement with previous studies.
• The study validates the theoretical approach for characterizing van der Waals complexes.
• Accurate PES determination is essential for predicting spectroscopic properties and understanding molecular interactions.