Exploring Systematic Discrepancies in DFT Calculations of Chlorine Nuclear Quadrupole Couplings

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F17%3A00476090" target="_blank" >RIV/61388963:_____/17:00476090 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jpca.7b02810" target="_blank" >http://dx.doi.org/10.1021/acs.jpca.7b02810</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpca.7b02810" target="_blank" >10.1021/acs.jpca.7b02810</a>

Result language
angličtina
Original language name
Exploring Systematic Discrepancies in DFT Calculations of Chlorine Nuclear Quadrupole Couplings
Original language description
Previous studies have revealed significant discrepancies between density functional theory (DFT)-calculated and experimental nuclear quadrupolar coupling constants (CQ) for chlorine atoms, particularly in ionic solids. Various aspects of the computations are systematically investigated here, including the choice of the DFT functional, basis set convergence, and geometry optimization protocol. The effects of fast (fs) time-scale dynamics are probed using molecular dynamics (MD) and nuclear quantum effects (NQEs) are considered using path-integral MD calculations. It is shown that the functional choice is the most important factor related to improving the accuracy of the quadrupolar coupling calculations, and that functionals beyond the generalized gradient approximation (GGA) level, such as hybrid and meta-GGA functionals, are required for good correlations with experiment. The influence of molecular dynamics and NQEs is less important than the functional choice in the studied systems. A method which involves scaling the calculated quadrupolar coupling constant is proposed here, its application leads to good agreement with experimental data.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/GA15-11223S" target="_blank" >GA15-11223S: Hydrogen bonds and nuclear quantum delocalisation studied by NMR spectroscopy and theoretical calculations</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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