Theoretical study of the valence-level photoemission spectrum of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:

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 ζ 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, Ag2 states is in close agreement with observed intensity ratios.

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Theoretical study of the valence-level photoemission spectrum ofC2H4

Cited by 3 publications

References 65 publications

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