Abstract
The quartic force fields of the H 2S, CS 2, OCS, and CS molecules have been computed using the CCSD(T) augmented coupled cluster method and spd f and spdfg basis sets. Neglect of core correlation results in fairly noticeable error in computed geometries, but does not seem to affect other spectroscopic constants substantially. Computed results for H 2S are in excellent agreement with experiment; of the available experimental force fields, our calculations favor the very recent one by Kozin and Jensen. Good agreement is also seen for CS 2, except for the σ g stretch. After correction for multiple Fermi resonances, excellent results are also obtained for OCS. Residual error in CS can be traced back almost entirely to overestimation of the bond distance.
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