Journal article
Exploring systematic discrepancies in DFT calculations of chlorine nuclear quadrupole couplings
- Abstract:
-
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 qua...
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- Publication status:
- Published
- Peer review status:
- Peer reviewed
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Authors
Funding
Bibliographic Details
- Publisher:
- American Chemical Society Publisher's website
- Journal:
- Journal of Physical Chemistry A Journal website
- Volume:
- 121
- Issue:
- 21
- Pages:
- 4103-4113
- Publication date:
- 2017-05-05
- Acceptance date:
- 2017-05-05
- DOI:
- EISSN:
-
1520-5215
- ISSN:
-
1089-5639
- Pmid:
-
28475331
Item Description
- Language:
- English
- Pubs id:
-
pubs:709095
- UUID:
-
uuid:079d8817-de93-49cb-b4b5-337658efe2ca
- Local pid:
- pubs:709095
- Source identifiers:
-
709095
- Deposit date:
- 2019-07-29
Terms of use
- Copyright holder:
- American Chemical Society
- Copyright date:
- 2017
- Notes:
- Copyright © 2017 American Chemical Society. This is the accepted manuscript version of the article. The final version is available online from American Chemical Society at: https://doi.org/10.1021/acs.jpca.7b02810
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