Monofluorinated hydrogen sulfide (HFS): A definitive theoretical prediction of the infrared spectrum

摘要

Highhyphen;levelabinitioquantumhyphen;mechanical methods have been used to study the HFS molecule. The most advanced method involves a triplehyphen;zeta plus double polarization plusffunctions (TZ2P+f) basis set in conjunction with the singlehyphen; and doublehyphen;excitation coupledhyphen;cluster method perturbatively including connected triple excitations, i.e., CCSD(T). Two of the three fundamental vibrational frequencies are in decided disagreement with experiment.