Ab initio investigation of the temporary anion states of silane and the linear silanes: (Si<inf>n</inf>H<inf>2n+2</inf>), n=2-5

The stabilization method is used in conjunction with Koopmans' theorem to calculate the energies of the unfilled molecular orbitals appropriate for describing the low-lying anion states of the linear silanes, SinH2n+2, with n=1-5. In agreement with earlier studies, the lowest energy unfilled molecular orbital for each member of the n≥3 silanes is found to be largely SiH2 σ* in character

Ab initio investigation of the temporary anion states of perfluoroethane

The stabilization method is used to characterize the temporary anion states of C2F6. Based on the theoretical results, we assign the lowest-energy feature in the electron transmission spectrum of C2F6 to the 2Eu groundstate anion and the second feature to overlapping 12Au, 12A1g, 22Au, and 12Eg anion states. It is also proposed that the bimodal kinetic energy distribution of the F- ions produced in the dissociative attachment of near 5 eV electrons on C2F6 is due to the Jahn-Teller effect. © 2000 American Chemical Society