A b i n i t i o potentials and pressure second virial coefficients for CH4–H2O and CH4–H2S

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Abstract
Ab initio Hartree–Fock (HF) and second‐order many‐body perturbation theory (E2) were used to generate data for pair potentials of the mixtures CH4–H2S and CH4–H2O. The points were fit with site–site functions consisting of terms for interactions of the following types: exponential repulsion and R−6 and electrostatic attraction. The basis sets of Gaussian functions were developed by systematically adding polarization functions to maximize the zeroth‐order dipole polarizability; the counterpoise method was used to correct basis set superposition error. The best well depths calculated for CH4–H2S and CH4–H2O were −0.0227 and −0.0215 eV, respectively (with no experimental results available for comparison). The potentials were evaluated by examining errors in the dipole polarizabilities and pressure second virial coefficients.

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