• Title of article

    Ab initio electron affinities of AlH, SiH, GaH, and GeH, including characterization of bound excited states of SiH− and GeH−

  • Author/Authors

    Woon، نويسنده , , D.E and Beck، نويسنده , , Donald R، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2001
  • Pages
    6
  • From page
    255
  • To page
    260
  • Abstract
    Ab initio benchmark calculations are reported for the diatomic hydrides of Al, Si, Ga, and Ge and their negative ions using correlation consistent basis sets and several correlated methods. Adiabatic electron affinities for the 0–0 transition were found to be 0.193, 1.256, 0.131, and 1.251 eV for AlH, SiH, GaH, and GeH, respectively, at the RCCSD(T)/aug-cc-pVQZ level of theory. Excitation energies (T0) of the a1Δ and b1Σ+ bound excited states were found to be 0.560 and 1.017 eV for SiH− and 0.595 and 1.026 eV for GeH− at the MRCI + Q/aug-cc-pVQZ level. Selected spectroscopic constants are reported for the eight negative ion states.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2001
  • Journal title
    Chemical Physics Letters
  • Record number

    1778093