科研之友
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摘要
The first three-dimensional potential energy surface (PES) of the Ar-OCS complex is developed at the coupled cluster single and double with noniterative treatment of triple excitations [CCSD(T)] level with a large basis set plus midpoint bond functions. Two vibrationally adiabatic potentials at both the ground and the first vibrational v(3) excited states are generated by averaging the three-dimensional potential over the Q(3) coordinate. The predicted infrared spectra are in excellent agreement with the available experimental data, which again testifies the accuracy of the new potentials.
