Vibrational corrections to molecular properties including relativistic corrections at the level of the Zeroth-Order Regular Approximation Article Swipe
Louise Møller Jessen
,
Ronan Gleeson
,
Lars Hemmingsen
,
Stephan P. A. Sauer
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.48550/arxiv.2509.12412
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.48550/arxiv.2509.12412
The vibrational averaging module of the Dalton Project was extended to work also with the Amsterdam Density Functional (ADF) program, making it possible to calculate vibrational corrections to properties and at the same time include a treatment of relativistic effects for heavier atoms at the level of the Zeroth-Order Regular Approximation (ZORA). To illustrate the importance of the relativistic contributions, zero-point vibrational corrections were calculated for the electric field gradient tensor and the two NMR parameters, the isotropic shielding and the spin-spin coupling constants (SSCC), of selected mercury compounds. For all three properties, the vibrational corrected values performed closest to experimental values, and the magnitudes of the corrections depended on the level of relativity and the basis set in the calculation.
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Vibrational corrections to molecular properties including relativistic corrections at the level of the Zeroth-Order Regular ApproximationWork title
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preprintOpenAlex work type
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2025Year of publication
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2025-09-15Full publication date if available
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Louise Møller Jessen, Ronan Gleeson, Lars Hemmingsen, Stephan P. A. SauerList of authors in order
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https://arxiv.org/abs/2509.12412Publisher landing page
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https://arxiv.org/pdf/2509.12412Direct link to full text PDF
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0Total citation count in OpenAlex
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