Hydrogen bonding in thiirane…HX (X=F,Cl): an ab initio SCF-MO study

Abstract

SCF-MO calculations using a large atomic orbital basis set predict that both heterodimers C₂H₄S…HF and C₂H₄S…HCl are stable, with non-planar equilibrium geometries. Well depths, Mulliken population indices and several one-electron properties are reported for the heterodimers.