Continuum by L2 Methods: Molecular Photoionization Cross Section

Cacelli, Ivo; Carravetta, Vincenzo; Rizzo, Antonio; Moccia, R.

doi:10.1007/978-94-009-2219-8_12

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Molecular Calculations1

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2001

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“…The computed spectra cover 35 eV, 280^315 eV for C 1s excitations and 390^425 eV for N 1s excitations. The presented spectra are obtained by using a convolution function with FWHM0.7 eV for the discrete part of the spectra and the Stieltjes imaging (SI) procedure [35,36] for description of the continuum part of the spectra.…”

Section: Molecular Calculationsmentioning

confidence: 99%

Near-Edge X-ray Absorption Spectra of Carbon-Nitride Molecules and Solids

et al. 2001

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Near-edge x-ray absorption fine structure spectra have been calculated for different carbon-nitrogen molecules, clusters and solids. The compounds investigated are used to model the chemical bonding in carbon nitride thin films. The molecular and cluster spectra are calculated employing the static exchange ab initio technique, while the solid state calculations are performed with the density functional full potential augmented plane wave method.

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Section: Molecular Calculationsmentioning

confidence: 99%