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Improved electron propagator methods: An investigation of C4, C<sup> - </sup><sub>4</sub>, and C<sup> + </sup><sub>4</sub>
Several new electron propagator methods for the calculation and interpretation of vertical and adiabatic electron binding energies are applied to C4, C4 - " align="middle"/>, and C4 + " align="middle"...
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The nonadditive interactions in the Ar2HF and Ar2HCl clusters: An ab initio study
The three-body effects in the Ar2HX (X=F, Cl) are studied by means of the supermolecular Møller–Plesset perturbation theory in conjunction with the perturbation theory of intermolecular f...

Electron propagator theory of BO2 and BO<sup> - </sup><sub>2</sub> electronic structure

J. Chem. Phys. 99, 6727 (1993); doi:10.1063/1.465815

Issue Date: 1 November 1993

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J. V. Ortiz
Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131
Department of Chemistry, University of Utah, Salt Lake City, Utah 84112
Electron propagator calculations on the vertical and adiabatic ionization energies of BO<sub>2</sub><sup> - </sup> yield structural information on ground and excited states of BO2. Analytical gradient techniques for BO2 geometry optimizations and renormalized self-energies for the evaluation of vertical ionization energies are employed. The calculated adiabatic electron affinity of BO2 is 4.65 eV. Geometry optimizations and force constant calculations arrive at D[infinity]h structures for all states. Harmonic vibrational frequencies are in reasonable agreement with experimental spectra. Adiabatic excitation energies of BO2 are inferred from the anion's adiabatic ionization energies. Potential and electric field expectation values of the Feynman–Dyson amplitudes provide a one-electron picture of how removal of an electron leads to bond length changes. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 14 June 1993; accepted 13 July 1993
Permalink: http://link.aip.org/link/?JCPSA6/99/6727/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.-d
    Electronic structure of atoms and molecules: theory Specific calculations and results
  • 33.10.Gx
    Molecular spectra and interactions of molecules with photons Calculation of molecular spectra Vibrational analysis
  • 34.20.Cf
    Atomic and molecular collision processes and interactions Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions Interatomic potentials and forces
  • YEAR: 1993

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0021-9606 (print)   1089-7690 (online)
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