Ab initio potentials and pressure second virial coefficients for CH < inf> 4 -H < inf> 2 O and CH < inf> 4 -H < inf> 2 S

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Ab initio Hartree-Fock (HF) and second-order many-body perturbation theory (E2) were used to generate data for pair potentials of the mixtures CH 4-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-H 2S 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. © 1990 American Institute of Physics.

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The Journal of Chemical Physics