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Electron propagator calculations on the adiabatic electron binding energies of C3

J. Chem. Phys. 97, 7531 (1992); doi:10.1063/1.463472

Issue Date: 15 November 1992

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J. V. Ortiz
Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131
Quantum Theory Project, Departments of Physics and Chemistry, University of Florida, Gainesville, Florida 32611-2085
New techniques of electron propagator theory (EPT) are applied to C3, C<sub>3</sub><sup> + </sup>, and C<sub>3</sub><sup> - </sup>. Gradients of second-order EPT ionization energies and electron affinities are combined with gradients of second-order many-body perturbation theory for the neutral to produce gradients of the ion total energies. Optimized geometries of the ions, vibrational frequencies, and adiabatic electron binding energies are calculated with these methods. A renormalized self-energy is used to produce improved vertical and adiabatic ionization energies and electron affinities. For the cation, the 2B2 state with C2v symmetry and the 2Sigma state with C[infinity]v symmetry are very close in energy. The optimized 2Sigmau structure is a transition state with an imaginary frequency of sigmau symmetry that lies 2.8 kcal/mol above the 2B2 state. The adiabatic ionization energy is calculated to be 11.9 eV. The anion in the 2Pig state lies 1.8 eV below the neutral in these calculations. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 14 July 1992; accepted 10 August 1992
Permalink: http://link.aip.org/link/?JCPSA6/97/7531/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • YEAR: 1992

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