Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular F[Formula: see text] anion including Breit interactions.

Abstract

In this study, the potential energy curves of the ground and the excited states of molecular fluorine anion (F[Formula: see text]) were investigated at multireference configuration interaction (MRCISD) with Davidson size-extensivity correction (denoted as +Q) within fully relativistic four-component relativistic framework including Breit interaction. Spectroscopic constants (Re, ωe, ωexe, ωeye, De,D0,Be, αe, βe, γe ), accurate extended Rydberg analytical form and rovibrational levels for ground state X:[Formula: see text] are presented, as well as spectroscopic constants for non dissociative excited states. For most states these spectroscopic constants are presented for the first time in literature and they are of interest for experimental studies, specially regarding electron attachment of F2. Results suggest that inclusion of relativistic effects at 4-component level and correlation effects treated at MRCISD+Q level are needed to obtain reliable results, which we report for X:[Formula: see text] ground state's Re, ωe and De the values of 1.999 Å, 391 cm- 1 and 1.22 eV, respectively.