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Towards HF SCF value of electron affinity of SF6

机译:Towards HF SCF value of electron affinity of SF6

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Adiabatic electron affinity (aEA) of SF6was calculated on the SCF level using large basis sets on both sulfur and fluorine. The calculated value of aEA was 0.3 eV.dhyphen;type polarization function on fluorine was shown to affect the value of aEA more than the 3dorbital on sulfur. Inclusion offhyphen;type function on sulfur was discussed.

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