Matches in SemOpenAlex for { <https://semopenalex.org/work/W2567227979> ?p ?o ?g. }
- W2567227979 abstract "We report the Nuclear Magnetic Resonance (NMR) spin–spin coupling constants for diatomic alkali halides MX, where M = Li, Na, K, Rb, or Cs and X = F, Cl, Br, or I. The coupling constants are determined by supplementing the non-relativistic coupled-cluster singles-and-doubles (CCSD) values with relativistic corrections evaluated at the four-component density-functional theory (DFT) level. These corrections are calculated as the differences between relativistic and non-relativistic values determined using the PBE0 functional with 50% exact-exchange admixture. The total coupling constants obtained in this approach are in much better agreement with experiment than the standard relativistic DFT values with 25% exact-exchange, and are also noticeably better than the relativistic PBE0 results obtained with 50% exact-exchange. Further improvement is achieved by adding rovibrational corrections, estimated using literature data." @default.
- W2567227979 created "2017-01-06" @default.
- W2567227979 creator A5010065088 @default.
- W2567227979 creator A5034826426 @default.
- W2567227979 creator A5039933961 @default.
- W2567227979 creator A5046467845 @default.
- W2567227979 creator A5049492631 @default.
- W2567227979 creator A5091751684 @default.
- W2567227979 date "2016-12-28" @default.
- W2567227979 modified "2023-09-23" @default.
- W2567227979 title "Indirect NMR spin–spin coupling constants in diatomic alkali halides" @default.
- W2567227979 cites W1508697289 @default.
- W2567227979 cites W1847540776 @default.
- W2567227979 cites W1882159537 @default.
- W2567227979 cites W1964957701 @default.
- W2567227979 cites W1969102351 @default.
- W2567227979 cites W1971203024 @default.
- W2567227979 cites W1977186463 @default.
- W2567227979 cites W1977208740 @default.
- W2567227979 cites W1977748984 @default.
- W2567227979 cites W1980635631 @default.
- W2567227979 cites W1981368803 @default.
- W2567227979 cites W1982327133 @default.
- W2567227979 cites W1990412217 @default.
- W2567227979 cites W1992262155 @default.
- W2567227979 cites W2003962550 @default.
- W2567227979 cites W2006377689 @default.
- W2567227979 cites W2007343883 @default.
- W2567227979 cites W2008423326 @default.
- W2567227979 cites W2014876862 @default.
- W2567227979 cites W2017699907 @default.
- W2567227979 cites W2022673999 @default.
- W2567227979 cites W2022803437 @default.
- W2567227979 cites W2053876372 @default.
- W2567227979 cites W2058822413 @default.
- W2567227979 cites W2061517783 @default.
- W2567227979 cites W2064240946 @default.
- W2567227979 cites W2064257535 @default.
- W2567227979 cites W2064577912 @default.
- W2567227979 cites W2067664829 @default.
- W2567227979 cites W2072514479 @default.
- W2567227979 cites W2075304412 @default.
- W2567227979 cites W2077601558 @default.
- W2567227979 cites W2093878662 @default.
- W2567227979 cites W2112263323 @default.
- W2567227979 cites W2127641788 @default.
- W2567227979 cites W2128713098 @default.
- W2567227979 cites W2130544282 @default.
- W2567227979 cites W2147061689 @default.
- W2567227979 cites W2155624255 @default.
- W2567227979 cites W2156580044 @default.
- W2567227979 cites W2297508912 @default.
- W2567227979 cites W2317132409 @default.
- W2567227979 cites W2330524040 @default.
- W2567227979 cites W2335282057 @default.
- W2567227979 cites W2405817797 @default.
- W2567227979 cites W2420751608 @default.
- W2567227979 cites W2484149344 @default.
- W2567227979 cites W2504679333 @default.
- W2567227979 cites W3014737553 @default.
- W2567227979 cites W4249112099 @default.
- W2567227979 cites W574269482 @default.
- W2567227979 doi "https://doi.org/10.1063/1.4972892" @default.
- W2567227979 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28049325" @default.
- W2567227979 hasPublicationYear "2016" @default.
- W2567227979 type Work @default.
- W2567227979 sameAs 2567227979 @default.
- W2567227979 citedByCount "7" @default.
- W2567227979 countsByYear W25672279792017 @default.
- W2567227979 countsByYear W25672279792018 @default.
- W2567227979 countsByYear W25672279792019 @default.
- W2567227979 countsByYear W25672279792020 @default.
- W2567227979 crossrefType "journal-article" @default.
- W2567227979 hasAuthorship W2567227979A5010065088 @default.
- W2567227979 hasAuthorship W2567227979A5034826426 @default.
- W2567227979 hasAuthorship W2567227979A5039933961 @default.
- W2567227979 hasAuthorship W2567227979A5046467845 @default.
- W2567227979 hasAuthorship W2567227979A5049492631 @default.
- W2567227979 hasAuthorship W2567227979A5091751684 @default.
- W2567227979 hasBestOaLocation W25672279792 @default.
- W2567227979 hasConcept C111806078 @default.
- W2567227979 hasConcept C121332964 @default.
- W2567227979 hasConcept C131584629 @default.
- W2567227979 hasConcept C147597530 @default.
- W2567227979 hasConcept C152365726 @default.
- W2567227979 hasConcept C167812310 @default.
- W2567227979 hasConcept C171560689 @default.
- W2567227979 hasConcept C179104552 @default.
- W2567227979 hasConcept C181500209 @default.
- W2567227979 hasConcept C183276030 @default.
- W2567227979 hasConcept C184779094 @default.
- W2567227979 hasConcept C185592680 @default.
- W2567227979 hasConcept C191897082 @default.
- W2567227979 hasConcept C192562407 @default.
- W2567227979 hasConcept C19637589 @default.
- W2567227979 hasConcept C198091228 @default.
- W2567227979 hasConcept C32909587 @default.
- W2567227979 hasConcept C42704618 @default.
- W2567227979 hasConcept C62520636 @default.
- W2567227979 hasConcept C81263218 @default.