Monofluorinated hydrogen sulfide (HFS): A definitive theoretical prediction of the infrared spectrum
نویسندگان
چکیده
High-level ab initio quantum-mechanical methods have been used to study the HFS molecule. The most advanced method involves a triple-zeta plus double polarization plusf functions (TZ2P +f, basis set in conjunction with the singleand double-excitation coupled-cluster method perturbatively including connected triple excitations, i.e., CCSD (T) . Two of the three fundamental vibrational frequencies are in decided disagreement with experiment.
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