FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1485111979> ?p ?o ?g. }

• W1485111979 abstract "We report a global analysis of spin-orbit coupling in the mono-halocarbenes, CH(D)X, where X = Cl, Br, and I. These are model systems for examining carbene singlet-triplet energy gaps and spin-orbit coupling. Over the past decade, rich data sets collected using single vibronic level emission spectroscopy and stimulated emission pumping spectroscopy have yielded much information on the ground vibrational level structure and clearly demonstrated the presence of perturbations involving the low-lying triplet state. To model these interactions globally, we compare two approaches. First, we employ a diabatic treatment of the spin-orbit coupling, where the coupling matrix elements are written in terms of a purely electronic spin-orbit matrix element which is independent of nuclear coordinates, and an integral representing the overlap of the singlet and triplet vibrational wavefunctions. In this way, the structures, harmonic frequencies, and normal mode displacements from ab initio calculations were used to calculate the vibrational overlaps of the singlet and triplet state levels, including the full effects of Duschinsky mixing. These calculations have allowed many new assignments to be made, particularly for CHI, and provided spin-orbit coupling parameters and values for the singlet-triplet gaps. In a second approach, we have computed and fit full geometry dependent spin-orbit coupling surfaces and used them to compute matrix elements without the product form approximation. Those matrix elements were used in similar fits varying the anharmonic constants and singlet-triplet gap to reproduce the experimental levels. The derived spin-orbit parameters for carbenes CHX (X = Cl, Br, and I) show an excellent linear correlation with the atomic spin-orbit constant of the corresponding halogen, indicating that the spin-orbit coupling in the carbenes is consistently around 14% of the atomic value." @default.
• W1485111979 created "2016-06-24" @default.
• W1485111979 creator A5007278936 @default.
• W1485111979 creator A5010168148 @default.
• W1485111979 creator A5043478808 @default.
• W1485111979 creator A5060398660 @default.
• W1485111979 creator A5080686221 @default.
• W1485111979 date "2015-06-03" @default.
• W1485111979 modified "2023-10-15" @default.
• W1485111979 title "Towards a global model of spin-orbit coupling in the halocarbenes" @default.
• W1485111979 cites W1518928248 @default.
• W1485111979 cites W1555353645 @default.
• W1485111979 cites W1573082054 @default.
• W1485111979 cites W1576959386 @default.
• W1485111979 cites W1667473805 @default.
• W1485111979 cites W1963649862 @default.
• W1485111979 cites W1975308992 @default.
• W1485111979 cites W1978520948 @default.
• W1485111979 cites W1981314952 @default.
• W1485111979 cites W1984531674 @default.
• W1485111979 cites W1984562168 @default.
• W1485111979 cites W1985800957 @default.
• W1485111979 cites W1986609842 @default.
• W1485111979 cites W1989314086 @default.
• W1485111979 cites W1990032527 @default.
• W1485111979 cites W1994787920 @default.
• W1485111979 cites W1998782070 @default.
• W1485111979 cites W1998970054 @default.
• W1485111979 cites W2000497879 @default.
• W1485111979 cites W2003052071 @default.
• W1485111979 cites W2005207642 @default.
• W1485111979 cites W2007666692 @default.
• W1485111979 cites W2009166733 @default.
• W1485111979 cites W2017571467 @default.
• W1485111979 cites W2018489033 @default.
• W1485111979 cites W2023254818 @default.
• W1485111979 cites W2024512728 @default.
• W1485111979 cites W2026328628 @default.
• W1485111979 cites W2032846742 @default.
• W1485111979 cites W2035751238 @default.
• W1485111979 cites W2036776156 @default.
• W1485111979 cites W2037365376 @default.
• W1485111979 cites W2037947776 @default.
• W1485111979 cites W2047157678 @default.
• W1485111979 cites W2047864714 @default.
• W1485111979 cites W2048994826 @default.
• W1485111979 cites W2049718380 @default.
• W1485111979 cites W2050359473 @default.
• W1485111979 cites W2051536532 @default.
• W1485111979 cites W2057757744 @default.
• W1485111979 cites W2058481785 @default.
• W1485111979 cites W2071651093 @default.
• W1485111979 cites W2073766785 @default.
• W1485111979 cites W2073835158 @default.
• W1485111979 cites W2079765499 @default.
• W1485111979 cites W2083514080 @default.
• W1485111979 cites W2087141492 @default.
• W1485111979 cites W2091769140 @default.
• W1485111979 cites W2103557120 @default.
• W1485111979 cites W2128376239 @default.
• W1485111979 cites W2137425602 @default.
• W1485111979 cites W2159128187 @default.
• W1485111979 cites W2172270842 @default.
• W1485111979 cites W2186049380 @default.
• W1485111979 cites W2335266867 @default.
• W1485111979 cites W2386886339 @default.
• W1485111979 cites W2410701055 @default.
• W1485111979 cites W2412391879 @default.
• W1485111979 cites W2513346886 @default.
• W1485111979 cites W2952014169 @default.
• W1485111979 cites W2952487834 @default.
• W1485111979 cites W4211091868 @default.
• W1485111979 doi "https://doi.org/10.1063/1.4921466" @default.
• W1485111979 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26049493" @default.
• W1485111979 hasPublicationYear "2015" @default.
• W1485111979 type Work @default.
• W1485111979 sameAs 1485111979 @default.
• W1485111979 citedByCount "12" @default.
• W1485111979 countsByYear W14851119792015 @default.
• W1485111979 countsByYear W14851119792016 @default.
• W1485111979 countsByYear W14851119792017 @default.
• W1485111979 countsByYear W14851119792018 @default.
• W1485111979 countsByYear W14851119792019 @default.
• W1485111979 countsByYear W14851119792021 @default.
• W1485111979 countsByYear W14851119792022 @default.
• W1485111979 countsByYear W14851119792023 @default.
• W1485111979 crossrefType "journal-article" @default.
• W1485111979 hasAuthorship W1485111979A5007278936 @default.
• W1485111979 hasAuthorship W1485111979A5010168148 @default.
• W1485111979 hasAuthorship W1485111979A5043478808 @default.
• W1485111979 hasAuthorship W1485111979A5060398660 @default.
• W1485111979 hasAuthorship W1485111979A5080686221 @default.
• W1485111979 hasBestOaLocation W14851119792 @default.
• W1485111979 hasConcept C109663097 @default.
• W1485111979 hasConcept C113603373 @default.
• W1485111979 hasConcept C115852967 @default.
• W1485111979 hasConcept C121332964 @default.
• W1485111979 hasConcept C125020911 @default.
• W1485111979 hasConcept C131584629 @default.
• W1485111979 hasConcept C147597530 @default.

• next