Theoretical Study of the Spectroscopic Constants of the Van der Waals Complex ArHF and a Possibility of Fluorine anion from an Excited State

Abstract

Ab initio calculations have benn performed for the van der Waals complex ArHF using the multi-reference single and double excitation configuration interaction (MRSDCI) and multi-reference coupled pair approximation (MRCPA) methods to determine the spectroscopic constants of the ground X¹Σ⁺ and first excited 2¹Σ ⁺ states. The calculated ground state equilibrium constants compared well with the available experimental data. Excited state data may serve as future references. Another aim of this study is the possibility of a fluorine anion from an excited ionic state (ArHF)* produced by Ar colliding with an excited ionic state of HF.