Abstract
Several silyl and alkaline metal substituted silylenes have been investigated using the CAS-ACPF method in conjunction with the aug-cc-pVTZ basis sets. Silylsilylene and disilylsilylene are found to have singlet ground states with DeltaEST(-) values of 0.676 and 0.319 eV, respectively. The adiabatic ground state electron affinities are found to be 1.572 and 2.361 eV for HSiSiH(3) and Si(SiH(3))(2). respectively. Both silylenes possesses a stable 2A1 excited negative ion state, with respective adiabatic EA values of 0.037 and 1.000 eV. In contrast, all silylenes with at least one akaline metal substituent exhibit triplet neutral ground states. The metalated silylenes HSiLi, HSiNa, LiSiSiH(3), NaSiLi, SiLi(2), and SiNa(2) have adiabatic ground state EAs somewhat below 1 eV, but each of these negatively charged system possesses up to three bound excited negative ion states, some of which are dipole-bound states.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.