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• W1972393358 abstract "We develop a physically motivated many-body force field for CO(2), incorporating explicit three-body interactions parameterized on the basis of two- and three-body symmetry adapted perturbation theory (SAPT) calculations. The potential is parameterized consistently with, and builds upon, our successful SAPT-based two-body CO(2) model (Schmidt, Yu, and McDaniel (SYM) model) [K. Yu, J. G. McDaniel, and J. R. Schmidt, J. Phys Chem B 115, 10054 (2011)]. We demonstrate that three-body interactions are essential to achieve an accurate description of bulk properties, and that previous two-body models have therefore necessarily exploited large error cancellations to achieve satisfactory results. The resulting three-body model exhibits excellent second/third virial coefficients and bulk properties over the phase diagram, yielding a nearly empirical parameter-free model. We show that this explicit three-body model can be converted into a computationally efficient, density/temperature-dependent two-body model that reduces almost exactly to our prior SYM model in the high-density limit." @default.
• W1972393358 created "2016-06-24" @default.
• W1972393358 creator A5039306865 @default.
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• W1972393358 date "2012-01-21" @default.
• W1972393358 modified "2023-09-24" @default.
• W1972393358 title "Many-body effects are essential in a physically motivated CO₂ force field" @default.
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• W1972393358 doi "https://doi.org/10.1063/1.3672810" @default.
• W1972393358 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22280763" @default.
• W1972393358 hasPublicationYear "2012" @default.
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