AB-INITIO PREDICTION OF THE VIBRATIONAL FREQUENCIES OF N2S

Ab initio potential energy surfaces of N2S, calculated using the CCSD and CCSD(T) methods with the cc-pVTZ basis set, are reported. Both har monic and anharmonic frequencies of N,S are predicted in an effort to resolve the large discrepancies between theory and experiment that had been previously noted. The CCSD(T) anharmonic stretch frequencies agr ee well with experiment, but for the bend a discrepancy of approximate to 100 cm(-1) remains. Overtone and combination band origins, up to a pproximate to 4100 cm(-1), are also given.