Spectroscopic constants and anharmonic force fields of F2SO: An ab inito study

Abstract

The equilibrium geometry, spectroscopic constants and anharmonic force field of F2SO (X∼1A′) have been reported employing B3LYP, B3P86, B3PW91 and MP2 methods combining with Dunning’s correlation-consistent cc-pVQZ, cc-pV5Z, aug-cc-pVQZ and aug-cc-pV5Z basis sets. The calculated equilibrium geometry, equilibrium rotational constants and fundamental vibrational frequencies of F2SO well reproduce the previous theoretical or experimental values. The calculated equilibrium geometry verifies that F2SO has pyramidal structure and Cs symmetry instead of C1 symmetry. The ground-state rotational constants, harmonic vibrational frequencies, anharmonic constants, quartic and sextic centrifugal distortion constants, cubic and quartic force constants, vibration-rotation interaction constants, and Coriolis coupling constants of F2SO are also predicted. The calculated results show that B3P86 and MP2 methods are superior to B3LYP and B3PW91 methods for the spectroscopic constants of F2SO, we hope that our predictions can provide the useful data for the experiment study of the corresponding spectroscopic constants of F2SO.