Impact of the nuclear model and electron correlation on the parity-violation effects on the electric field gradient.

Abstract

In this work, the parity violation (PV) effects on the electric field gradient (EFG) at a four-component (4c) Density Functional Theory (DFT) level are presented. Such effects were studied previously [J. J. Aucar and A. F. Maldonado, Phys. Chem. Chem. Phys. 27, 7594 (2025)] at the Dirac-Hartree-Fock level in several chiral molecules. In the present study, we include electron-correlation effects at the DFT level with the PBE0 functional, as it was shown to give a good performance in the parity conserving (PC) part of the EFG as well as in the PC nuclear quadrupole coupling constant calculations. We study the basis-set convergence on the PV effects on EFG, improving the core region and adding s- and p-type tight functions to the nuclei under consideration. Finally, we also analyze nuclear-model effects, including a more realistic charge distribution of the nuclei under study through a relativistic point-coupling energy model, denoted as the DD-PCX nuclear model, and compare it with the widely used Gaussian charge distribution model. All these corrections improve the accuracy of calculations. Nuclear-model effects were found to be significant also for the PV effects in energy, and their impact must be studied for PV effects in other properties.

AI evidence extraction

Main findings

This is a theoretical/computational chemistry study examining parity-violation effects on the electric field gradient using four-component DFT with the PBE0 functional. The abstract states that electron-correlation, basis-set refinements, and nuclear-model corrections improve calculation accuracy, and that nuclear-model effects were significant for PV effects in energy.

Outcomes measured

• Parity-violation effects on the electric field gradient (EFG)
• Basis-set convergence of PV effects on EFG
• Impact of electron correlation at the DFT/PBE0 level
• Impact of nuclear charge distribution model on PV effects

Limitations

• No biological, epidemiological, or EMF exposure data are described in the abstract
• No sample size or population is applicable/stated
• Findings are limited to computational/theoretical modeling in chiral molecules

{
    "study_type": "other",
    "exposure": {
        "band": null,
        "source": null,
        "frequency_mhz": null,
        "sar_wkg": null,
        "duration": null
    },
    "population": null,
    "sample_size": null,
    "outcomes": [
        "Parity-violation effects on the electric field gradient (EFG)",
        "Basis-set convergence of PV effects on EFG",
        "Impact of electron correlation at the DFT/PBE0 level",
        "Impact of nuclear charge distribution model on PV effects"
    ],
    "main_findings": "This is a theoretical/computational chemistry study examining parity-violation effects on the electric field gradient using four-component DFT with the PBE0 functional. The abstract states that electron-correlation, basis-set refinements, and nuclear-model corrections improve calculation accuracy, and that nuclear-model effects were significant for PV effects in energy.",
    "effect_direction": "unclear",
    "limitations": [
        "No biological, epidemiological, or EMF exposure data are described in the abstract",
        "No sample size or population is applicable/stated",
        "Findings are limited to computational/theoretical modeling in chiral molecules"
    ],
    "evidence_strength": "insufficient",
    "confidence": 0.979999999999999982236431605997495353221893310546875,
    "peer_reviewed_likely": "yes",
    "keywords": [
        "parity violation",
        "electric field gradient",
        "density functional theory",
        "PBE0",
        "electron correlation",
        "basis-set convergence",
        "nuclear model",
        "DD-PCX",
        "Gaussian charge distribution",
        "chiral molecules",
        "computational chemistry"
    ],
    "suggested_hubs": []
}

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