Comment on "Revised electron affinity of SF6 from kinetic data" [J. Chem. Phys. 136, 121102 (2012) |
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Authors: | Karton Amir Martin Jan M L |
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Abstract: | The adiabatic electron affinity (AEA) of SF(6) has been calculated near the relativistic CCSDT(Q) basis set limit. Our best theoretical value (1.0340 ±?0.03 eV) is in excellent agreement with the recently revised experimental value of 1.03?±?0.05 eV reported by Troe et al. J. Chem. Phys. 136, 121102 (2012)]. While our best nonrelativistic, clamped-nuclei, valence CCSD(T) basis set limit value of 0.9058 eV is in good accord with the previously reported CCSD(T)/CBS values, to obtain an accurate AEA, several additional contributions need to be taken into account. The most important one is scalar-relativistic effects (0.0839 eV), followed by inner-shell correlation (0.0216 eV) and post-CCSD(T) correlation effects (0.0248 eV), the latter almost entirely due to connected quadruple excitations. The diagonal Born-Oppenheimer correction is an order of magnitude less important at -0.0022 eV. |
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