| Title
| - Singlet−Triplet Splittings and Ground- and Excited-State Electron Affinities of SelectedCyanosilylenes, XSiCN (X = H, F, Cl, CH3, SiH3, CN),
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| Abstract
| - Several cyanosilylenes, XSiCN, (X = H, F, Cl, CH3, SiH3, CN) have been investigated using the RHF-ACPFand CAS(2,2)-ACPF methods in conjunction with the aug-cc-pVTZ basis sets. All silylenes are found tohave singlet ground states. The ground-state electron affinities are found to be rather high, i.e., 1.832, 1.497,1.896, 1.492, 2.235, and 2.631 eV for HSiCN, FSiCN, ClSiCN, H3CSiCN, H3SiSiCN, and Si(CN)2, respectively.The existence of bound excited negative ion states has been discovered for the first time within these silylenes.All these bound excited anion states belong to the totally symmetric irreducible representations and can becharacterized as dipole-bound negative ion states. All triplet excited states have even larger dipole momentsthan the singlet states and are, therefore, “dressed” by dipole-bound negative ion states, which correspond toFeshbach resonances.
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