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Single photon simultaneous K-shell ionization and K-shell excitation. II. Specificities of hollow nitrogen molecular ions

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TLDR
The formalism developed in the companion Paper I is used here for the interpretation of spectra obtained recently on the nitrogen molecule, and the evolution with photon energy of the relative contribution of shake- up and conjugate shake-up processes is discussed.
Abstract
The formalism developed in the companion Paper I is used here for the interpretation of spectra obtained recently on the nitrogen molecule. Double core-hole ionization K−2 and core ionization-core excitation K−2V processes have been observed by coincidence electron spectroscopy after ionization by synchrotron radiation at different photon energies. Theoretical and experimental cross sections reported on an absolute scale are in satisfactory agreement. The evolution with photon energy of the relative contribution of shake-up and conjugate shake-up processes is discussed. The first main resonance in the K−2V spectrum is assigned to a K−2π∗ state mainly populated by the 1s→ lowest unoccupied molecular orbital dipolar excitation, as it is in the K−1V NEXAFS (Near-Edge X-ray Absorption Fine Structure) signals. Closer to the K−2 threshold Rydberg resonances have been also identified, and among them a K−2σ∗ resonance characterized by a large amount of 2s/2p hybridization, and double K−2(2σ∗/1π/3σ)−11π∗2 shake-up...

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Citations
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Journal ArticleDOI

Single photon simultaneous K-shell ionization and K-shell excitation. I. Theoretical model applied to the interpretation of experimental results on H2O.

TL;DR: A theoretical model that provides absolute cross sections for simultaneous core-ionization core-excitation (K(-2)V) and its predictions with experimental results obtained on the water molecule after photoionization by synchrotron radiation are compared.
Journal ArticleDOI

Multi-electron coincidence spectroscopy: double photoionization from molecular inner-shell orbitals

TL;DR: In this article, the formation of double core holes by double core photoionization, their spectroscopy and decay paths, and the related process of simultaneous core ionization and core excitation are discussed.
References
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Journal ArticleDOI

General atomic and molecular electronic structure system

TL;DR: A description of the ab initio quantum chemistry package GAMESS, which can be treated with wave functions ranging from the simplest closed‐shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication.
Journal ArticleDOI

Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon

TL;DR: In this article, the correlationconsistent polarized core-valence basis sets (cc•pVXZ) for the atoms boron through neon have been extended to treat core and core•valence correlation effects, and the exponents of the core functions were determined by minimizing the difference between allelectron and valence only correlation energies obtained from HF+1+2 calculations on the ground states of the atoms.
Journal ArticleDOI

On the calculation of multiplet energies by the hartree-fock-slater method

TL;DR: In this article, a consistent application of the p1/3 approximation of the Hartree-Fock-Slater method requires the use of one specific procedure, the sum method, for the calculation of the energy of singlet excited states of closed shell molecules.
Journal ArticleDOI

Photon cross sections from 0.1 keV to 1 MeV for elements Z = 1 to Z = 94*

TL;DR: In this paper, photoelectric and measured photoelectric cross sections from 1 keV to 1 MeV were fitted by a least-squares procedure, and theoretical scattering cross sections were then added to the resulting values to obtain total attenuation coefficients.
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