Formation and decay of core-orbital vacancies in the water molecule

Abstract

Formation and decay of core-orbital vacancies in the water molecule.Chemical Physics Letters, http://dx.doi.org/10.1016/j.cplett. 2012.11.094 Access to the published version may require subscription. N.B. When citing this work, cite the original published paper. and 110 eV. Nuclear motion in these states competes with Auger decay and substantially modifies the final state spectra. The double core-hole state from ionisation of both 1s electrons is found at 1171±1 eV and calculated at 1170.85 eV.

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

“…The K −2 V experimental spectrum displays two characteristic zones: the low-binding energy region with a clearly identifiable peak and the higher energy region with smaller and broader structures hardly distinguishable below the K −2 threshold. The main peak is observed at 1154.7 eV, in good agreement with the 1155.6 ± 1 eV value found by Mucke et al 23 The experimental width of the K −2 peak is narrower (nearly 3.0 eV) than that of the main K −2 V peak (≈5 eV). From the experimental branching ratios for K −2 /K −1 (6 × 10 −4 ) and for K −2 V (main peak) /K −2 (0.5), and from K −1 cross sections deduced from the tables by Veigele, 54 we have estimated the cross section at 19 b for the K −2 V process leading to the main peak A at a photon energy of 1300 eV.…”

“…Details are given in the text. to CASSCF calculations and to experimental results from Mucke et al 23 The double core binding energy (DCBE) of DCH states can be separated into five terms,…”

“…Such a process leads to what was named Double Core Hole 2hole-1particle (DCH 2h-1p) state, or shortly, K −2 V state. K −2 V states were first reported by Eland 23 Although assignments and energies were given in the latter case, no transition amplitudes and thus no intensity had been calculated. Shortly after that, 24 we investigated the C 2 H 2n (n = 1,2,3) series and observed rich satellite patterns corresponding to similar K −2 V core excited states.…”

“…They demonstrated that fast dissociation dynamics strongly affects the Auger emission following double coreionization. Mucke et al 23 examined experimentally and theoretically the formation and decay of core vacancies following photoionization by synchrotron radiation. They observed the double core hole state [O(1a 1 ) −2 ] at 1171 eV and a singly ionized pre-edge resonance around 1155.6 eV.…”

Double-core-hole states in CH3CN: Pre-edge structures and chemical-shift contributions

“…The development of third-generation synchrotron radiation (SR) sources and X-ray free electron lasers (XFELs) enabled the observation of double-core-hole (DCH) states [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16] at unprecedented ease. DCH states can be formed by simultaneous or sequential excitation and/or removal of two core electrons, as originally discussed by Cederbaum et al 17 for the case of the two core electrons being ejected into the continuum.…”