The ratios of single, double, and triple ionizations to the total photoionization of the halothane (C2HBrClF3) molecule have been investigated by a single-photon ionization in the energy range from 21.21 eV to 320 eV. In the valence region, the multiple ionization results can be described by a sum of contributions generated from the shake-off and the two-step one models. At low photon energies (from the threshold of triple ionization up to 100 eV), the triple photoionization dynamics of halothane can be reasonably well described by a model involving a classical electron impact double ionization of the singly ionized parent ion.

Competition between the shake-off and knockout mechanisms in the double and triple photoionization of the halothane molecule (C2HBrClF3).

Evidence of ultrafast dissociation in the CHCl 3 molecule

The inner-valence Auger electron spectra after the chlorine 2p ionization in the gas phase CHCl3 molecule were investigated both theoretically and experimentally. The total ion yield spectrum exhibits a broad structure at 217 eV, above the Cl 2p ionization threshold, which can be attributed to either a shape resonance or a shake-up. In addition, we have performed a series of high-level ab initio quantum mechanical calculations at the density functional theory level to compute the Auger lines.

Inner-valence Auger decay in chloroform after Cl 2p ionization

Many particle spectroscopy is a subject of continued interest to many experimental and theoretical groups worldwide It is based on the coincidence spectroscopy of minimum two particles coming from the same elementary process It is a very powerful tool for studying not just atoms and molecules but also more extended electronic systems such as clusters and surfaces Due to the large variety of its applications, it is really an interdisciplinary research field This Topical Issue presents a state-of-the-art description of current research activities in the field of many particle spectroscopy The contributions to this Issue represent original research results on both experimental and theoretical studies, involving the interaction of various projectiles, like photons, electrons, ions with atoms, molecules, clusters and surfaces

/pdf/topical-issue-on-many-particle-spectroscopy-of-atoms-10cdiotpcw.pdf

Topical Issue on many particle spectroscopy of atoms, molecules, clusters and surfaces editorial

EUV and soft X-ray-induced photofragmentation of the halothane (CF3CHBrCl) molecule has been investigated using time-of-flight mass spectrometry in the coincidence mode (PEPICO) covering the valence region and vicinity of the bromine 3d, chlorine 2p, and carbon 1s edges. Total and partial ion yields have been recorded as a function of photon energy. At lower photon energies, the heavier singly charged molecular fragments predominate in the mass spectra. On the other hand, there is a strong tendency to the atomization of the molecule at higher photon energies. Despite the different chemical environments experienced by the two carbon atoms, weak site-specific fragmentation is observed. In addition, ab initio quantum mechanical calculations at the MP2 level and a series of computations with multiconfigurational self-consistent field have been performed to describe the inner-shell states. 

Ionic Fragmentation of the Halothane Molecule Induced by EUV and Soft X-ray Radiation

The Auger electron spectra after the chlorine 2p excitation and ionization in the gas phase CH2Cl2 and CD2Cl2 molecules were investigated both theoretically and experimentally. A series of high-level ab initio quantum mechanical calculations have been performed at multiconfigurational self-consistent field (MCSCF) and multireference configuration interaction (MRCI) levels of theory to compute the Cl L2,3VV Auger lines. Calculations were compared with the corresponding experimental photoexcited and photoionized spectra.

Experimental and theoretical results of resonant and normal Auger decay in dichloromethane

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Experimental and theoretical results of resonant and normal Auger decay in dichloromethane