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A polarizable valence electron density based force field for high-energy interactions between atoms and molecules

2024-06-21Artigo científico Acesso aberto
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dc.contributor.authorRomero, J
dc.contributor.authorLimao-Vieira, P
dc.contributor.authorMaihom, T
dc.contributor.authorHermansson, K
dc.contributor.authorProbst, Michael
dc.contributor.institutionDF – Departamento de Física
dc.contributor.institutionCeFITec – Centro de Física e Investigação Tecnológica
dc.contributor.pblAIP - American Institute of Physics
dc.date.accessioned2025-02-13T21:16:16Z
dc.date.available2025-02-13T21:16:16Z
dc.date.issued2024-06-21
dc.description.abstractHigh-accuracy molecular force field models suited for hot gases and plasmas are not as abundant as those geared toward ambient pressure and temperature conditions. Here, we present an improved version of our previous electron-density based force field model that can now account for polarization effects by adjusting the atomic valence electron contributions to match ab initio calculated Mulliken partial charges. Using a slightly modified version of the Hohenberg-Kohn theorem, we also include an improved theoretical formulation of our model when applied to systems with degenerate ground states. We present two variants of our polarizable model, fitted from ab initio reference data calculated at CCSD(T)/cc-pVTZ and CCSD(T)/CEP-31G levels of theory, that both accurately model water dimer interaction energies. Further improvements include the additional interaction components with fictitious non-spherically symmetric, yet atom-centered, electron densities and fitting the exchange and correlation coefficients against analytical expressions. The latter removes all unphysical oscillations that are observed in the previous non-polarizable variant of our force field.en
dc.description.versionpublishersversion
dc.description.versionpublished
dc.format.extent15
dc.format.extent4903766
dc.identifier.doi10.1063/5.0210949
dc.identifier.issn0021-9606
dc.identifier.otherPURE: 104527292
dc.identifier.otherPURE UUID: 2b2d9b9b-c652-4578-b0a0-94f5d6c06025
dc.identifier.otherWOS: 001262732400005
dc.identifier.otherPubMed: 38904408
dc.identifier.otherORCID: /0000-0003-2696-1152/work/178049565
dc.identifier.otherScopus: 85196901072
dc.identifier.urihttp://hdl.handle.net/10362/178982
dc.identifier.urlhttps://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=nova_api&SrcAuth=WosAPI&KeyUT=WOS:001262732400005&DestLinkType=FullRecord&DestApp=WOS_CPL
dc.language.isoeng
dc.peerreviewedyes
dc.titleA polarizable valence electron density based force field for high-energy interactions between atoms and moleculesen
dc.typejournal article
degois.publication.issue23
degois.publication.titleJournal of Chemical Physics
degois.publication.volume160
dspace.entity.typePublication
rcaap.rightsopenAccess

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