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- W2324291622 abstract "The H2O···X complexes, with X = F, Cl, Br, and I, show considerable viability with nonspin-orbit De(D0) dissociation energy values of 3.73(2.42), 3.60(2.68), 3.54(2.72), and 3.36(2.77) kcal mol(-1) for X = F, Cl, Br, and I, respectively, obtained at the CCSD(T)-F12b/aug-cc-pVTZ(-PP) level of theory using relativistic pseudopotentials (PPs) for Br and I. Spin-orbit (SO) corrections, computed with the Breit-Pauli operator in the interacting states approach at the all-electron MRCI+Q/aug-cc-pwCVTZ(-PP) level, are found to depend sensitively and unpredictably on the O···X separations. 96% (F), 87% (Cl), 54% (Br), and 30% (I) quenching of the SO corrections significantly reduces the dissociation energies of the H2O···X complexes, resulting in De(D0) values of 3.38(2.06), 2.86(1.94), 1.64(0.83), and 1.23(0.64) kcal mol(-1) for X = F, Cl, Br, and I, respectively." @default.
- W2324291622 created "2016-06-24" @default.
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- W2324291622 date "2014-08-22" @default.
- W2324291622 modified "2023-09-25" @default.
- W2324291622 title "Surprising Quenching of the Spin–Orbit Interaction Significantly Diminishes H2O···X [X = F, Cl, Br, I] Dissociation Energies" @default.
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- W2324291622 doi "https://doi.org/10.1021/jp506287z" @default.
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