Matches in SemOpenAlex for { <https://semopenalex.org/work/W2051294614> ?p ?o ?g. }
- W2051294614 endingPage "10986" @default.
- W2051294614 startingPage "10978" @default.
- W2051294614 abstract "Spectroscopic constants for the homonuclear dimers of the very heavy rare gases radon (Rn) and eka-radon (Uuo) are reported. A computational protocol using the eXact 2-Component molecular-mean field Hamiltonian has been established based on extensive calculations of the xenon dimer. We find that reliable results require CCSD(T) calculations at the extrapolated basis set limit. In this limit counterpoise corrected results are closer to experimentally derived values than uncorrected ones. Furthermore, in an attempt to reduce the computational cost while retaining very high accuracy, we studied the performance of range-separated density functional theory. Although we observe a somewhat more favorable basis set convergence and reduced importance of connected triples by range-separated methods compared to pure wave function theory, in practice we have to employ the same computational protocol for obtaining converged results. At the Dirac-Coulomb level we find an almost fourfold increase of binding energy when going from the radon to the eka-radon dimer, but the inclusion of spin-other orbit interaction reduces the dissociation energy of the heaviest dimer by about 40%." @default.
- W2051294614 created "2016-06-24" @default.
- W2051294614 creator A5042552373 @default.
- W2051294614 creator A5076395354 @default.
- W2051294614 creator A5084672632 @default.
- W2051294614 date "2015-01-01" @default.
- W2051294614 modified "2023-09-30" @default.
- W2051294614 title "A theoretical benchmark study of the spectroscopic constants of the very heavy rare gas dimers" @default.
- W2051294614 cites W1645719784 @default.
- W2051294614 cites W1681322973 @default.
- W2051294614 cites W1964820302 @default.
- W2051294614 cites W1965713690 @default.
- W2051294614 cites W1973865103 @default.
- W2051294614 cites W1974601195 @default.
- W2051294614 cites W1982595063 @default.
- W2051294614 cites W1983462489 @default.
- W2051294614 cites W1984873139 @default.
- W2051294614 cites W1987109437 @default.
- W2051294614 cites W1989106520 @default.
- W2051294614 cites W1989224265 @default.
- W2051294614 cites W1989835483 @default.
- W2051294614 cites W1991029075 @default.
- W2051294614 cites W1994097235 @default.
- W2051294614 cites W1997624855 @default.
- W2051294614 cites W1998270541 @default.
- W2051294614 cites W2002327483 @default.
- W2051294614 cites W2002782616 @default.
- W2051294614 cites W2003962550 @default.
- W2051294614 cites W2005161416 @default.
- W2051294614 cites W2006673524 @default.
- W2051294614 cites W2009761749 @default.
- W2051294614 cites W2010519609 @default.
- W2051294614 cites W2018120102 @default.
- W2051294614 cites W2019545656 @default.
- W2051294614 cites W2021154578 @default.
- W2051294614 cites W2021601097 @default.
- W2051294614 cites W2030671376 @default.
- W2051294614 cites W2034465848 @default.
- W2051294614 cites W2037588537 @default.
- W2051294614 cites W2039197546 @default.
- W2051294614 cites W2044682512 @default.
- W2051294614 cites W2048979255 @default.
- W2051294614 cites W2050021502 @default.
- W2051294614 cites W2050148718 @default.
- W2051294614 cites W2050259998 @default.
- W2051294614 cites W2051094745 @default.
- W2051294614 cites W2053394963 @default.
- W2051294614 cites W2054012868 @default.
- W2051294614 cites W2056956829 @default.
- W2051294614 cites W2059885388 @default.
- W2051294614 cites W2062398202 @default.
- W2051294614 cites W2066652576 @default.
- W2051294614 cites W2067725165 @default.
- W2051294614 cites W2068746183 @default.
- W2051294614 cites W2070203126 @default.
- W2051294614 cites W2073506004 @default.
- W2051294614 cites W2075017101 @default.
- W2051294614 cites W2077407603 @default.
- W2051294614 cites W2077637557 @default.
- W2051294614 cites W2077943054 @default.
- W2051294614 cites W2080978520 @default.
- W2051294614 cites W2083635765 @default.
- W2051294614 cites W2085765296 @default.
- W2051294614 cites W2092157292 @default.
- W2051294614 cites W2092556029 @default.
- W2051294614 cites W2095116610 @default.
- W2051294614 cites W2113316455 @default.
- W2051294614 cites W2123908305 @default.
- W2051294614 cites W2133653692 @default.
- W2051294614 cites W2141195972 @default.
- W2051294614 cites W2146760340 @default.
- W2051294614 cites W2148941593 @default.
- W2051294614 cites W2149263134 @default.
- W2051294614 cites W2152638263 @default.
- W2051294614 cites W2159776624 @default.
- W2051294614 cites W2160425716 @default.
- W2051294614 cites W2162418786 @default.
- W2051294614 cites W2232168287 @default.
- W2051294614 cites W2312585020 @default.
- W2051294614 cites W2319436949 @default.
- W2051294614 cites W2322333511 @default.
- W2051294614 cites W2514736532 @default.
- W2051294614 cites W2952039728 @default.
- W2051294614 cites W3102798902 @default.
- W2051294614 cites W3103048490 @default.
- W2051294614 cites W4236763912 @default.
- W2051294614 cites W4245167054 @default.
- W2051294614 doi "https://doi.org/10.1039/c5cp01094b" @default.
- W2051294614 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25825068" @default.
- W2051294614 hasPublicationYear "2015" @default.
- W2051294614 type Work @default.
- W2051294614 sameAs 2051294614 @default.
- W2051294614 citedByCount "28" @default.
- W2051294614 countsByYear W20512946142016 @default.
- W2051294614 countsByYear W20512946142017 @default.
- W2051294614 countsByYear W20512946142018 @default.
- W2051294614 countsByYear W20512946142019 @default.
- W2051294614 countsByYear W20512946142020 @default.