AB Initio Intermolecular Potentials for Methane and Water Including Fourth Order Many-Body Effects with Monte-Carlo Simulations

Details AB Initio Intermolecular Potentials for Methane and Water Including Fourth Order Many-Body Effects with Monte-Carlo Simulations AB Initio Intermolecular Potentials for Methane and Water Including Fourth Order Many-Body Effects with Monte-Carlo Simulations

May 1991

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1991phdt........44g&link_type=abstract

Thesis (PH.D.)--MICHIGAN TECHNOLOGICAL UNIVERSITY, 1991.Source: Dissertation Abstracts International, Volume: 53-02, Section: B,

Mathematics

Logic

Methane, Water

Scientific paper

The thermophysical properties of natural gas are of interest to the petroleum industry and are used as parameters in designing efficient refineries. In order to predict bulk thermophysical properties, good intermolecular potentials are required. Good potentials have been one of the major obstacles to accurate thermophysical property calculations and modeling with Monte Carlo or molecular dynamics. Measurement of these properties are not always possible. Ab initio Hartree-Fock and Many-Body Perturbation Theory (MBPT) through second order were used to generate the intermolecular paid potential for CH_4. 19 Extending the work by Szczesniak et al.,18 so that a full interaction potential surface could be fit to the calculated points. The fitted potential was then used for Monte Carlo simulations and to calculate second virial coefficients. A fourth order MBPT correction was added to the potential. This correction was obtained using a smaller basis set. The triple excitations were calculated using a parallel algorithm, developed for this work. Similar calculations have been performed on H _2O, but the third and fourth order MBPT calculations contribute less than 1% to the binding energy at the minimum geometry. Therefore, the higher order perturbation corrections can be neglected for strongly polar molecules like H_2O.

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