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Fully relativistic all-electron self-consistent field calculations based on the Dirac–Coulomb Hamiltonian have been performed on the three lowest lying states of the PtH molecule. The resulting ...
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Electron propagator theory of BO2 and BO<sup> - </sup><sub>2</sub> electronic structure
Electron propagator calculations on the vertical and adiabatic ionization energies of BO2 - " align="middle"/> yield structural information on ground and excited states of BO2. Analytical gradient tec...

Improved electron propagator methods: An investigation of C4, C<sup> - </sup><sub>4</sub>, and C<sup> + </sup><sub>4</sub>

J. Chem. Phys. 99, 6716 (1993); doi:10.1063/1.465814

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
Several new electron propagator methods for the calculation and interpretation of vertical and adiabatic electron binding energies are applied to C4, C<sub>4</sub><sup> - </sup>, and C<sub>4</sub><sup> + </sup>. Among these methods are geometry optimizations of doublet species using neutral and dianionic reference states, renormalized calculations of vertical electron binding energies using unrestricted Hartree–Fock reference states, and analysis of correlated energy differences and corresponding orbitals in terms of one-electron expectation values. The adiabatic electron affinity of linear C4 is calculated to be 3.69 eV, in excellent agreement with photoelectron spectra. The corresponding result for the cyclic isomer, 2.17 eV, is very close to estimates from Coulomb explosion imaging. Ionization energies for both isomers also are calculated. Geometrical changes accompanying addition or removal of electrons are interpreted in terms of electrostatic interactions between nuclei and electrons assigned to Feynman–Dyson amplitudes. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 24 May 1993; accepted 29 June 1993
Permalink: http://link.aip.org/link/?JCPSA6/99/6716/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.+q
    Electronic structure of atoms and molecules: theory General mathematical and computational developments
  • YEAR: 1993

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