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Electron-propagator calculations on the photoelectron spectrum of ethylene

J. Chem. Phys. 114, 130 (2001); doi:10.1063/1.1328393

Issue Date: 1 January 2001

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O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz
Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701
Electron-propagator calculations are performed on the vertical ionization energies of ethylene with a sequence of correlation-consistent basis sets. Two methods are employed: the nondiagonal, renormalized, second-order (NR2) approximation and the third-order, algebraic, diagrammatic construction. The computational efficiency of the NR2 method permits the use of the correlation-consistent, pentuple zeta basis, which contains 402 contracted Gaussian functions. As the size of the basis set grows, NR2 results for outer-valence ionization energies steadily increase; NR2 errors with the largest basis set are less than ~0.15 eV. Agreement with prominent, inner-valence peaks is also satisfactory and the ratio of two pole strengths corresponding to inner-valence, 2Ag states is in close agreement with observed intensity ratios. ©2001 American Institute of Physics.
History: Received 24 July 2000; accepted 3 October 2000
Permalink: http://link.aip.org/link/?JCPSA6/114/130/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.25.Qm
    Electronic structure of atoms and molecules: theory Electron correlation calculations for atoms and molecules Electron correlation calculations for polyatomic molecules
  • 31.15.Ar
    Electronic structure of atoms and molecules: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Ab initio calculations
  • 33.60.-q
    Molecular properties and interactions with photons Photoelectron spectra
  • YEAR: 2001

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