Theoretical study of infrared spectra for the Ar–N2O complex: Fundamental and combination bands

Abstract

In this work, we performed a theoretical study of fundamental and combination bands for the infrared spectra of the Ar–N2O complex based on high-precision potential energy surfaces and bound state calculations. We constructed three two-dimensional potential energy surfaces (PESs) for the ground and excited states of the Ar–N2O complex. The bound state calculations were performed to determine the energies of rotational and intermolecular vibrational levels for this complex. Based on the results of the bound state calculations, we provide predictions for the infrared spectra of the Ar–N2O complex, including the fundamental and combination bands in the ν1 and ν3 regions of the N2O monomer. The theoretical results are in excellent agreement with experimental data, so our predicted results could be helpful to further investigate the infrared spectrum of van der Waals complex Ar–N2O.