Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation.
We present a method for the first-principles calculation of nuclear magnetic resonance (NMR) J-coupling in extended systems using state-of-the-art ultrasoft pseudopotentials and including scalar-relativistic effects. The use of ultrasoft pseudopotentials is allowed by extending the projector augment...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
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American Institute of Physics Inc.
2014
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| _version_ | 1797105832558592000 |
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| author | Green, T Yates, JR |
| author_facet | Green, T Yates, JR |
| author_sort | Green, T |
| collection | OXFORD |
| description | We present a method for the first-principles calculation of nuclear magnetic resonance (NMR) J-coupling in extended systems using state-of-the-art ultrasoft pseudopotentials and including scalar-relativistic effects. The use of ultrasoft pseudopotentials is allowed by extending the projector augmented wave (PAW) method of Joyce et al. [J. Chem. Phys. 127, 204107 (2007)]. We benchmark it against existing local-orbital quantum chemical calculations and experiments for small molecules containing light elements, with good agreement. Scalar-relativistic effects are included at the zeroth-order regular approximation level of theory and benchmarked against existing local-orbital quantum chemical calculations and experiments for a number of small molecules containing the heavy row six elements W, Pt, Hg, Tl, and Pb, with good agreement. Finally, (1)J(P-Ag) and (2)J(P-Ag-P) couplings are calculated in some larger molecular crystals and compared against solid-state NMR experiments. Some remarks are also made as to improving the numerical stability of dipole perturbations using PAW. |
| first_indexed | 2024-03-07T06:53:02Z |
| format | Journal article |
| id | oxford-uuid:fd2cb68d-d2b4-4f65-bc29-c892cd358e24 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T06:53:02Z |
| publishDate | 2014 |
| publisher | American Institute of Physics Inc. |
| record_format | dspace |
| spelling | oxford-uuid:fd2cb68d-d2b4-4f65-bc29-c892cd358e242022-03-27T13:26:49ZRelativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:fd2cb68d-d2b4-4f65-bc29-c892cd358e24EnglishSymplectic Elements at OxfordAmerican Institute of Physics Inc.2014Green, TYates, JRWe present a method for the first-principles calculation of nuclear magnetic resonance (NMR) J-coupling in extended systems using state-of-the-art ultrasoft pseudopotentials and including scalar-relativistic effects. The use of ultrasoft pseudopotentials is allowed by extending the projector augmented wave (PAW) method of Joyce et al. [J. Chem. Phys. 127, 204107 (2007)]. We benchmark it against existing local-orbital quantum chemical calculations and experiments for small molecules containing light elements, with good agreement. Scalar-relativistic effects are included at the zeroth-order regular approximation level of theory and benchmarked against existing local-orbital quantum chemical calculations and experiments for a number of small molecules containing the heavy row six elements W, Pt, Hg, Tl, and Pb, with good agreement. Finally, (1)J(P-Ag) and (2)J(P-Ag-P) couplings are calculated in some larger molecular crystals and compared against solid-state NMR experiments. Some remarks are also made as to improving the numerical stability of dipole perturbations using PAW. |
| spellingShingle | Green, T Yates, JR Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation. |
| title | Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation. |
| title_full | Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation. |
| title_fullStr | Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation. |
| title_full_unstemmed | Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation. |
| title_short | Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation. |
| title_sort | relativistic nuclear magnetic resonance j coupling with ultrasoft pseudopotentials and the zeroth order regular approximation |
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