He-, Ne-, and Ar-phosgene intermolecular potential energy surfaces

Area of Science:

• Chemical Physics
• Computational Chemistry

Background:

• Phosgene complexes with rare gases are crucial for understanding intermolecular forces.
• Accurate potential energy surfaces are essential for predicting molecular behavior.

Purpose of the Study:

• To compute and analyze the intermolecular potential energy surfaces (PES) for helium-, neon-, and argon-phosgene complexes.
• To determine the interaction energies and equilibrium geometries of these complexes.
• To provide data for rovibrational states and rotational constants.

Main Methods:

• Utilized the coupled-cluster single double and perturbative triples (CCSD(T)) model for high-accuracy electronic structure calculations.
• Employed augmented and double augmented correlation-consistent polarized valence triple-zeta basis sets with midbond functions.
• Systematic basis set studies were performed to ensure accuracy.

Main Results:

• Determined absolute minima for He-, Ne-, and Ar-phosgene PES at -72.1, -140.4, and -326.6 cm⁻¹, respectively.
• Identified equilibrium distances between the rare-gas atom and phosgene center of mass.
• Calculated rovibrational states and rotational constants for the complexes.

Conclusions:

• The computed PES and properties offer valuable data for experimental validation and further theoretical studies.
• Suggests a revision of previously reported results for the chlorine dimer-phosgene complex based on comparisons.