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• W2049969805 abstract "The equilibrium energies of the iodocarbenes CXI (X = Br, Cl, F) in their X˜(1A'), a˜(3A'') and A˜(1A'') states and their atomisation and dissociation energies in the complete basis limit were determined by extrapolating valence correlated (R/U)CCSD(T) and Davidson corrected multi-reference configuration interaction (MRCI) energies calculated with the aug-cc-pVxZ (x = T,Q,5) basis sets and the ECP28MDF pseudopotential of iodine plus corrections for core and core–valence correlation, scalar relativity, spin–orbit coupling and zero-point energies. Spin–orbit energies were computed in a large basis of configurations chosen so as to accurately describe dissociation to the 3P and 2P states of C and of the halogens X and I, respectively. The computed singlet–triplet splittings are 13.6, 14.4 and 27.3 kcal mol−1 for X = Br, Cl and F, respectively. The enthalpies of formation at 0 K are predicted to be 97.4, 82.6 and 38.1 kcal mol−1 with estimated errors of ±1.0 kcal mol−1. The A˜←X˜ excitation energies (T00) in CBrI and CClI are calculated to be 41.1 and 41.7 kcal mol−1, respectively. The Renner–Teller intersections in both molecules are predicted to be substantially higher than the dissociation barriers on the A˜ surfaces. By contrast, in CFI the A˜ state is found to be unbound with respect to dissociation." @default.
• W2049969805 created "2016-06-24" @default.
• W2049969805 creator A5019222178 @default.
• W2049969805 date "2015-01-13" @default.
• W2049969805 modified "2023-10-16" @default.
• W2049969805 title "Spectroscopy and heats of formation of CXI (X = Br, Cl, F) iodocarbenes: quantum chemical characterisation of the <i>X̃</i>(¹ <i>A</i>′), <i>ã</i>(³ <i>A</i>″) and <i>Ã</i>(¹ <i>A</i>″) states" @default.
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• W2049969805 doi "https://doi.org/10.1080/00268976.2014.1000991" @default.
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