ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Energy-shifted perturbation theory is studied in connection with corrections to Koopmans' theorem. The first three vertical Ionization potentials of N2, C2H2, and HCN are computed with basis sets of double-zeta Gaussian-type orbitals and double-zeta GTO plus polarization functions. The average absolute deviation of calculation ionization potentials from the observed values is found to be 0.4 eV, whether one uses Brillouin-Wigner or Rayleigh-Schrödinger perturbation theory.
Additional Material:
6 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560120313