2014
DOI: 10.1002/jccs.201400069
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Application of the Stabilized Koopmans’ Theorem to the Temporary Anion States of Chlorosilanes in Long‐Range Corrected Density Functional Theory

Abstract: The stabilized Koopmans' theorem (SKT) is very successful in predicting relative vertical electron attachment energies in the Hartree-Fock theory. It is mainly accomplished by systematically scaling the most diffuse functions in the basis set. Recently, the SKT has been extended to the temporary anion states (TASs) of polyatomic molecules in the long-range corrected density functional theory. In this paper, this method will be further applied to chlorosilanes for their importance in the chemical processes of t… Show more

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