Multiconfigurational spin tensor electron propagator electron affinities for F, BO, CN, OH, and NH 2 Academic Article uri icon

abstract

  • We applied the multiconfigurational spin tensor electron propagator method (MCSTEP) to the systems F, OH, NH2, BO, and CN for the determination of vertical and adiabatic electron affinities (EAs). These are the first MCSTEP EA calculations for systems that are not pseudo two-electron systems and the first time MCSTEP is used for EAs of molecules. Using standard Dunning core-valence basis sets supplemented with diffuse functions and with relatively small complete active spaces, MCSTEP results are in very good to excellent agreement with experiment. Comparisons with EAs determined by other methods using exactly the same basis sets show that MCSTEP is generally more consistent and reliable. © 1992 American Institute of Physics.

author list (cited authors)

  • Yeager, D. L., Nichols, J. A., & Golab, J. T.

citation count

  • 28

publication date

  • December 1992