Ab initio potentials and pressure second virial coefficients for CH 4-H2O and CH4-H2S

David E Woon, Peitao Zeng, Donald R. Beck

Research output: Contribution to journalArticlepeer-review

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 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.

Original languageEnglish (US)
Pages (from-to)7808-7812
Number of pages5
JournalThe Journal of Chemical Physics
Volume93
Issue number11
DOIs
StatePublished - Jan 1 1990
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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