Journal ArticleDOI
Single photon simultaneous K-shell ionization and K-shell excitation. II. Specificities of hollow nitrogen molecular ions
Stéphane Carniato,P. Selles,Lidija Andric,Jérôme Palaudoux,Francis Penent,Matjaž Žitnik,Klemen Bučar,M. Nakano,Yasumasa Hikosaka,K. Ito,Pascal Lablanquie +10 more
Reads0
Chats0
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...read more
Citations
More filters
Journal ArticleDOI
Single photon simultaneous K-shell ionization and K-shell excitation. I. Theoretical model applied to the interpretation of experimental results on H2O.
Stéphane Carniato,P. Selles,Lidija Andric,Jérôme Palaudoux,Francis Penent,Matjaž Žitnik,Klemen Bučar,M. Nakano,Yasumasa Hikosaka,K. Ito,Pascal Lablanquie +10 more
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
Double core hole spectroscopy with synchrotron radiation
Francis Penent,Francis Penent,M. Nakano,Motomichi Tashiro,Tasko P. Grozdanov,Matjaž Žitnik,Klemen Bučar,Stéphane Carniato,Stéphane Carniato,P. Selles,P. Selles,Lidija Andric,Lidija Andric,Pascal Lablanquie,Pascal Lablanquie,Jérôme Palaudoux,Jérôme Palaudoux,Eiji Shigemasa,H. Iwayama,Yasumasa Hikosaka,Kouichi Soejima,Isao H. Suzuki,Nora Berrah,A. H. Wuosmaa,Tatsuo Kaneyasu,K. Ito +25 more
TL;DR: In this article, the authors give an outlook on the basis of recently published results, of the complementarity of these light sources for double core-hole spectroscopy, with a prospective of what could be done in the future with the technical breakthrough that will be necessary to improve our further understanding of chemical analysis.
Journal ArticleDOI
Cationic double K-hole pre-edge states of CS2 and SF6.
Raimund Feifel,John H. D. Eland,John H. D. Eland,Stéphane Carniato,P. Selles,Ralph Püttner,Dimitris Koulentianos,Dimitris Koulentianos,Tatiana Marchenko,L. Journel,Renaud Guillemin,Gildas Goldsztejn,Oksana Travnikova,I. Ismail,B. Cunha de Miranda,Alexsandre F. Lago,Denis Céolin,Pascal Lablanquie,Francis Penent,Maria Novella Piancastelli,Maria Novella Piancastelli,Marc Simon +21 more
TL;DR: Spectra of states in CS2 and SF6 with a double hole in the K-shell and one electron exited to a normally unoccupied orbital have been obtained using the technique of single electron spectroscopy.
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.
Journal ArticleDOI
Ultrafast nuclear dynamics in the doubly-core-ionized water molecule observed via Auger spectroscopy
Tatiana Marchenko,Ludger Inhester,Gildas Goldsztejn,Oksana Travnikova,L. Journel,Renaud Guillemin,I. Ismail,Dimitris Koulentianos,Dimitris Koulentianos,Denis Céolin,Ralph Püttner,Maria Novella Piancastelli,Maria Novella Piancastelli,Marc Simon +13 more
TL;DR: In this article, a combined experimental and theoretical study of the Auger-emission spectrum following double core ionization and excitation of gas-phase water molecules with hard-x-ray synchrotron radi...
References
More filters
Journal ArticleDOI
General atomic and molecular electronic structure system
Michael W. Schmidt,Kim K. Baldridge,Jerry A. Boatz,Steven T. Elbert,Mark S. Gordon,Jan H. Jensen,Shiro Koseki,Nikita Matsunaga,Kiet A. Nguyen,Shujun Su,Theresa L. Windus,Michel Dupuis,John A. Montgomery +12 more
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
David E. Woon,Thom H. Dunning +1 more
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
Femtosecond electronic response of atoms to ultra-intense X-rays
Linda Young,Elliot P. Kanter,Bertold Krässig,Yuelin Li,Anne Marie March,S. T. Pratt,Robin Santra,Robin Santra,Stephen H. Southworth,Nina Rohringer,Louis F. DiMauro,Gilles Doumy,C. Roedig,Nora Berrah,Li Fang,M. Hoener,M. Hoener,Philip H. Bucksbaum,James P. Cryan,Shambhu Ghimire,James M. Glownia,David A. Reis,John D. Bozek,Christoph Bostedt,Marc Messerschmidt +24 more
TL;DR: The nature of the electronic response in a free atom to unprecedented high-intensity, short-wavelength, high-fluence radiation is revealed and successful modelling of X-ray/atom interactions using a straightforward rate equation approach augurs favourably for extension to complex systems.
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.
Related Papers (5)
Double-core-hole spectroscopy for chemical analysis with an intense X-ray femtosecond laser
Nora Berrah,Li Fang,Brendan Murphy,Timur Osipov,Kiyoshi Ueda,Edwin Kukk,Raimund Feifel,Peter van der Meulen,Peter Salén,Henning T. Schmidt,Richard D. Thomas,Mats Larsson,Robert Richter,Kevin C. Prince,John D. Bozek,Christoph Bostedt,Shin-ichi Wada,Shin-ichi Wada,Maria Novella Piancastelli,Motomichi Tashiro,Masahiro Ehara +20 more