An efficient error-correction model to investigate the rotational structure and microwave spectrum of Ar-AgF complex

An error-correction model has been developed to predict pure rotational spectrum of Ar-AgF complex. Firstly, based on the geometry optimizations, bond length was determined for AgF of free monomer and in Ar-AgF complex, respectively. Then, a scaled bond length for AgF was obtained by introducing the value of free monomer observed experimentally. Subsequently, a two-dimensional intermolecular potential energy surface (PES) was constructed for Ar-AgF complex. Due to the intramolecular effects included and bond length corrected in the PES, this model could well reproduce transition frequencies with an error of 0.017% for the microwave spectrum of Ar-AgF complex. Furthermore, a full-dimensional PES was also constructed for comparison, and results of bound state calculations produced an error of 0.029%, suggesting that the error-correction model is reliable and efficient according to the excellent agreement between theoretical and experimental results from transition frequencies and spectroscopic parameters.

Automated summary

An error-correction model has been developed to accurately predict the pure rotational spectrum of Ar-AgF complex. The model is able to reproduce transition frequencies with a very small error, indicating its reliability and efficiency in predicting the spectroscopic parameters of the complex.