Powered by OpenAIRE graph
Found an issue? Give us feedback
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ arXiv.org e-Print Ar...arrow_drop_down
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
https://dx.doi.org/10.48550/ar...
Article . 2025
License: CC BY NC ND
Data sources: Datacite
versions View all 3 versions
addClaim

This Research product is the result of merged Research products in OpenAIRE.

You have already added 0 works in your ORCID record related to the merged Research product.

Vibrational corrections to molecular properties including relativistic corrections at the level of the Zeroth-Order Regular Approximation

Authors: Jessen, Louise Møller; Gleeson, Ronan; Hemmingsen, Lars Bo Stegeager; Sauer, Stephan P. A.;

Vibrational corrections to molecular properties including relativistic corrections at the level of the Zeroth-Order Regular Approximation

Abstract

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.

Related Organizations
Keywords

NMR spectrocopy, Relativistic Effects, Chemical Physics (physics.chem-ph), electric field gradient, Chemical Physics, Vibrational averaging, Chemical shift, /dk/atira/pure/core/keywords/TheFacultyOfScience; name=Faculty of Science, Spin-spin coupling constant, FOS: Physical sciences, PAC spectroscopy

  • BIP!
    Impact byBIP!
    selected citations
    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    0
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Average
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Average
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Average
Powered by OpenAIRE graph
Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average