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A Simple Electron-D...
A Simple Electron-Density Based Force Field Model for High-Energy Interactions between Atoms and Molecules
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- Romero, José (författare)
- Univ Innsbruck, Inst Ion Phys & Appl Phys, A-6020 Innsbruck, Austria.;Univ NOVA Lisboa, Dept Phys, Atom & Mol Collis Lab, CEFITEC, P-2829516 Caparica, Portugal.
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- Limão-Vieira, Paulo (författare)
- Univ NOVA Lisboa, Dept Phys, Atom & Mol Collis Lab, CEFITEC, P-2829516 Caparica, Portugal.
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- Hermansson, Kersti, Professor (författare)
- Uppsala universitet,Strukturkemi
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- Probst, Michael (författare)
- Univ Innsbruck, Inst Ion Phys & Appl Phys, A-6020 Innsbruck, Austria.;Vidyasirimedhi Inst Sci & Technol, Sch Mol Sci & Engn, Rayong 21210, Thailand.
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Univ Innsbruck, Inst Ion Phys & Appl Phys, A-6020 Innsbruck, Austria;Univ NOVA Lisboa, Dept Phys, Atom & Mol Collis Lab, CEFITEC, P-2829516 Caparica, Portugal. Univ NOVA Lisboa, Dept Phys, Atom & Mol Collis Lab, CEFITEC, P-2829516 Caparica, Portugal. (creator_code:org_t)
- American Chemical Society (ACS), 2024
- 2024
- Engelska.
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Ingår i: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 128:6, s. 1163-1172
- Relaterad länk:
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https://doi.org/10.1...
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https://uu.diva-port... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- In high-energy molecular dynamics or Monte Carlo simulations, standard force fields optimized for simulations at ambient temperatures are inadequate. This is largely because their repulsive parts have been regarded as not very significant, even well below zero interaction energies. It is, therefore, not obvious which force fields to resort to for simulating hot gases or plasmas. A force field model that uses the electronic densities of noninteracting atoms or molecules within the pair approximation is introduced. We start by deriving a naive model that neglects any exchange and correlation effects between the electronic clouds and then correct this model by adding a term calibrated from ab initio calculations using the CCSD(T)/cc-pVTZ level of theory. The resulting expression for this term can be regarded as a simple exchange-correlation function. We compare the results for the repulsive part of the potential energy hypersurfaces with the force fields commonly used on some dimers of small molecules.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
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