# Radial behavior of the average local ionization energies of atoms

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- Finite-element multiconfiguration Hartreeâ€“Fock calculations on the excitation energies and the ionization potential of oxygen. Sundholm, Dage; Olsen, Jeppe; Alexander, S. A. // Journal of Chemical Physics;4/1/1992, Vol. 96 Issue 7, p5229
The 3P, 1D, and 1S states of oxygen and the 4S ground state of the oxygen cation have been studied using large numerical multiconfiguration Hartreeâ€“Fock calculations with systematically increased active spaces. The nonrelativistic valence limits for the excitation energies are 1.968 and...

- Calculation and interpretation of total energies in electron propagator theory. Ortiz, J. V. // Journal of Chemical Physics;10/1/1995, Vol. 103 Issue 13, p5630
Ground state total energies and one-electron density matrices can be calculated from contour integrals over the electron propagator. Ionization energies and corresponding Feynmanâ€“Dyson amplitudes are related simply to ground state properties. Total energy formulas derived from electron...

- Comparison between molecular orbital and surface integral calculations of the exchange energy for the homonuclear dimer ions He+2, Li+2, and Be+2. Chang, T. C.; Tang, K. T. // Journal of Chemical Physics;12/22/1995, Vol. 103 Issue 24, p10580
The exchange energy, defined as half of the energy splitting of the gerade and ungerade states of a molecular ion, is investigated by molecular orbital calculations and by the surface integral method. Numerical results of He+2, Li+2, and Be+2 are obtained through restricted Hartreeâ€“Fock,...

- The exactness of the extended Koopmansâ€™ theorem: A numerical study. Sundholm, Dage; Olsen, Jeppe // Journal of Chemical Physics;3/1/1993, Vol. 98 Issue 5, p3999
The exactness of the extended Koopmansâ€™ theorem has been studied by comparing multiconfiguration Hartreeâ€“Fock calculations on Be(1S) with configuration interaction calculations on Be+(2S) performed in the same basis. The lowest ionization potentials calculated as the energy...

- A linear combination of Gaussian-type orbitals (LCGTO) XÎ± study of ferrocene: The metal-to-ring distance and ionization potentials. Rösch, N.; Jörg, H. // Journal of Chemical Physics;5/15/1986, Vol. 84 Issue 10, p5967
The metal-to-ring distance of ferrocene, Fe(C5H5)2, has been optimized using the LCGTO-XÎ± method. The resulting distance is 0.047 Ã… shorter than the experimental value of 1.65 Ã…. The corresponding symmetric stretching frequency of 331 cm-1 shows good agreement with experiment (303...

- Relativistic effects on sixth group monohydrides. Pisani, L.; Clementi, E. // Journal of Chemical Physics;12/1/1995, Vol. 103 Issue 21, p9321
Diracâ€“Fock and Hartreeâ€“Fock calculations have been performed for the ground state of the HO, HS, HSe, HTe, and HPo molecules. Equilibrium geometries, atomization energies, and ionization potentials, with both methods, are evaluated, compared, and discussed. Calculations on the...

- Two-photon ionization of helium studied with the multiconfigurational time-dependent Hartree-Fock method. Hochstuhl, David; Bonitz, Michael // Journal of Chemical Physics;2/28/2011, Vol. 134 Issue 8, p084106
The multiconfigurational time-dependent Hartree-Fock method (MCTDHF) is applied for simulations of the two-photon ionization of helium. We present results for the single and double ionizations from the ground state for photon energies in the nonsequential regime and compare them to direct...

- Energies of Atoms and Ions Calculated by the Hartreeâ€“Fock Method. Malykhanov, Yu. B.; Gorshunov, M. V. // Journal of Applied Spectroscopy;Nov2013, Vol. 80 Issue 5, p631
Energies of atoms from hydrogen to calcium and all their ions up to the one-electron atom inclusively that were calculated in the algebraic approximation of the Hartreeâ€“Fock method were compared with the experimental values obtained from ionization potentials. It was established that the...

- Exact ionization potentials from wavefunction asymptotics: The extended Koopmansâ€™ theorem, revisited. Vanfleteren, Diederik; Van Neck, Dimitri; Ayers, Paul W.; Morrison, Robert C.; Bultinck, Patrick // Journal of Chemical Physics;5/21/2009, Vol. 130 Issue 19, p194104
A simple explanation is given for the exactness of the extended Koopmansâ€™ theorem, (EKT) for computing the removal energy of any many-electron system to the lowest-energy ground state ion of a given symmetry. In particular, by removing the electron from a â€œremoval orbitalâ€ of...