FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2018216241> ?p ?o ?g. }

• W2018216241 endingPage "4917" @default.
• W2018216241 startingPage "4906" @default.
• W2018216241 abstract "This theoretical study reports calculations on the fine and hyperfine structure parameters of the metastable X3Σ-(σ2π2) state of ClH2+ and BrH2+. Data on the repulsive FH2+ system are also included for comparison purposes. The hyperfine structure (hfs) coupling constants for magnetic (Aiso, Adip) and quadrupole (eQq) interactions are evaluated using B3LYP, MP4SDQ, CCSD, and QCISD methods and several basis sets. The fine structure (fs) constants (zero-field splitting λ and spin-rotation coupling γ) and electron-spin magnetic moments (g-factor) are evaluated in 2nd-order perturbation theory using multireference CI (MRCI) wave functions. Our calculations find for 35Cl of ClH2+ Aiso/Adip = 110/−86 MHz; eQq0 = −59 MHz; 2λ = 20.4 cm-1; g⊥(v = 0) = 2.02217; and γ = −0.31 cm-1 (to be compared with the available experimental Aiso/Adip= 162/-30 MHz). For 79BrH2+, the corresponding values are 300/−400 MHz; 368 MHz; 362.6 cm-1; 2.07302; and −0.98 cm-1 (experimental 2λ = 445(±80) cm-1). We find g⊥(ClH2+) to increase by about 0.0054 between v = 0 and 2, whereas the experimental effective g⊥ changes drastically with vibrational excitation. Nuclear quadrupole coupling constants for halogen atoms X are found to be as large as corresponding Adip(X)'s, indicating that both terms may have to be included in the Hamiltonian used to interpret XH2+ hyperfine spectra. A novel finding relates to the bound character of the 15Σ-(σπ2σ*) state in FH2+, as already known for ClH2+ and BrH2+, but having a deeper potential well De ≈ 4000 cm-1 (versus 1000 cm-1 in the heavier radicals). Vertical ionization potentials for formation of XH3+ trications are also discussed." @default.
• W2018216241 created "2016-06-24" @default.
• W2018216241 creator A5038332899 @default.
• W2018216241 creator A5044795435 @default.
• W2018216241 date "2006-03-18" @default.
• W2018216241 modified "2023-09-27" @default.
• W2018216241 title "Theoretical Studies on Dications and Trications of FH, ClH, and BrH. Properties of the Bound 1⁵Σ^- States. Electron-Spin <i>g</i>-Factors and Fine/Hyperfine Constants of the Metastable X³Σ^- States of ClH²⁺ and BrH²⁺" @default.
• W2018216241 cites W116727807 @default.
• W2018216241 cites W1622070452 @default.
• W2018216241 cites W1643509245 @default.
• W2018216241 cites W1965519223 @default.
• W2018216241 cites W1966147105 @default.
• W2018216241 cites W1966487226 @default.
• W2018216241 cites W1967374335 @default.
• W2018216241 cites W1968584612 @default.
• W2018216241 cites W1975650507 @default.
• W2018216241 cites W1976233621 @default.
• W2018216241 cites W1977281634 @default.
• W2018216241 cites W1979256867 @default.
• W2018216241 cites W1980726836 @default.
• W2018216241 cites W1981350647 @default.
• W2018216241 cites W1982197636 @default.
• W2018216241 cites W1983140101 @default.
• W2018216241 cites W1984718851 @default.
• W2018216241 cites W1987771362 @default.
• W2018216241 cites W1989262197 @default.
• W2018216241 cites W1990119712 @default.
• W2018216241 cites W1990822417 @default.
• W2018216241 cites W1991310155 @default.
• W2018216241 cites W1992653437 @default.
• W2018216241 cites W1995518196 @default.
• W2018216241 cites W1995623021 @default.
• W2018216241 cites W1996578684 @default.
• W2018216241 cites W2001295869 @default.
• W2018216241 cites W2008332498 @default.
• W2018216241 cites W2010770823 @default.
• W2018216241 cites W2011690866 @default.
• W2018216241 cites W2011947653 @default.
• W2018216241 cites W2014582896 @default.
• W2018216241 cites W2015337940 @default.
• W2018216241 cites W2016267469 @default.
• W2018216241 cites W2017226589 @default.
• W2018216241 cites W2018355721 @default.
• W2018216241 cites W2021801166 @default.
• W2018216241 cites W2022988107 @default.
• W2018216241 cites W2023071323 @default.
• W2018216241 cites W2034900848 @default.
• W2018216241 cites W2035632466 @default.
• W2018216241 cites W2035673745 @default.
• W2018216241 cites W2040628308 @default.
• W2018216241 cites W2041994101 @default.
• W2018216241 cites W2042877477 @default.
• W2018216241 cites W2045518129 @default.
• W2018216241 cites W2046002177 @default.
• W2018216241 cites W2047505938 @default.
• W2018216241 cites W2048120753 @default.
• W2018216241 cites W2049387215 @default.
• W2018216241 cites W2049976694 @default.
• W2018216241 cites W2052135648 @default.
• W2018216241 cites W2053639078 @default.
• W2018216241 cites W2054938335 @default.
• W2018216241 cites W2055514758 @default.
• W2018216241 cites W2056554090 @default.
• W2018216241 cites W2060816226 @default.
• W2018216241 cites W2061370581 @default.
• W2018216241 cites W2063163078 @default.
• W2018216241 cites W2065123044 @default.
• W2018216241 cites W2070239294 @default.
• W2018216241 cites W2070711817 @default.
• W2018216241 cites W2071769308 @default.
• W2018216241 cites W2073602708 @default.
• W2018216241 cites W2075698347 @default.
• W2018216241 cites W2082394818 @default.
• W2018216241 cites W2084315389 @default.
• W2018216241 cites W2086087246 @default.
• W2018216241 cites W2088035940 @default.
• W2018216241 cites W2088356388 @default.
• W2018216241 cites W2088557639 @default.
• W2018216241 cites W2088880691 @default.
• W2018216241 cites W2089951568 @default.
• W2018216241 cites W2092422978 @default.
• W2018216241 cites W2097609461 @default.
• W2018216241 cites W2106844314 @default.
• W2018216241 cites W2119397539 @default.
• W2018216241 cites W2127316874 @default.
• W2018216241 cites W2149390833 @default.
• W2018216241 cites W2151415814 @default.
• W2018216241 cites W2170314686 @default.
• W2018216241 cites W2249974806 @default.
• W2018216241 cites W3114629105 @default.
• W2018216241 cites W4237864901 @default.
• W2018216241 cites W4256255792 @default.
• W2018216241 doi "https://doi.org/10.1021/jp0572838" @default.
• W2018216241 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16599461" @default.
• W2018216241 hasPublicationYear "2006" @default.
• W2018216241 type Work @default.
• W2018216241 sameAs 2018216241 @default.
• W2018216241 citedByCount "8" @default.

• next