Search results for " Ionisation"
showing 10 items of 12 documents
Comparison of 3 ionisation methods - electron ionisation, chemical ionisation and atmospheric pressure photoionisation - for the characterisation of …
2021
International audience; Gas chromatography (GC) is a reproducible, robust, selective and sensitive method to analyse volatile organic compounds (VOCs) in a wide range of applications. The separated analytes are generally characterised by mass spectrometry (MS) under vacuum conditions. The main ionisation method is the Electron Ionisation (EI): high energy exchanges occur, causing reproducible molecular fragmentations. Chemical Ionisation (CI) is another ionisation method where a reactive gas (i.e. methane or ammonia) is ionised to form reactant ions. GC-MS can also be conducted under atmospheric pressure. Atmospheric Pressure PhotoIonisation (APPI) is the most recent source [1]. Emitted pho…
Full configuration interaction calculation of singlet excited states of Be3
2004
The full configuration interaction (FCI) study of the singlets vertical spectrum of the neutral beryllium trimer has been performed using atomic natural orbitals [3s2p1d] basis set. The FCI triangular equilibrium structure of the ground state has been used to calculate the FCI vertical excitation energies up to 4.8 eV. The FCI vertical ionization potential for the same geometry and basis set amounts to 7.6292 eV. The FCI dipole and quadrupole transition moments from the ground state are reported as well. The FCI electric quadrupole moment of the X (3)A(1) (') ground state has been also calculated with the same basis set (Theta(zz)=-2.6461 a.u., Theta(xx)=Theta(yy)=-1/2Theta(zz)). Twelve of …
Ab initio determination of the ionization potentials of DNA and RNA nucleobases
2006
Quantum chemical high level ab initio coupled-cluster and multiconfigurational perturbation methods have been used to compute vertical and adiabatic ionization potentials of the five canonical DNA and RNA nucleobases: uracil, thymine, cytosine, adenine, and guanine. Several states of their cations have been also calculated. The present results represent a systematic compendium of these magnitudes, establishing theoretical reference values at a level not reported before, calibrating computational strategies, and guiding the assignment of the features in the experimental photoelectron spectra. Daniel.Roca@uv.es Mercedes.Rubio@uv.es Manuela.Merchan@uv.es Luis.Serrano@uv.es
Sequestering ability of some chelating agents towards methylmercury(II).
2013
A study on the interactions between CH3Hg+ and some S, N and O donor ligands (2-mercaptopropanoic acid (thiolactic acid (H2 TLA)), 3-mercaptopropanoic acid (H2 MPA), 2-mercaptosuccinic acid (thiomalic acid (H3 TMA)), d,l-penicillamine (H2 PSH), l-cysteine (H2 CYS), glutathione (H3 GSH), N,N′-bis(3-aminopropyl)-1-4-diaminobutane (spermine (SPER)), 1,2,3,4,5,6-benzenehexacarboxylic acid (mellitic acid (H6 MLT)) and ethylenediaminetetraacetic acid (H4 EDTA)) is reported. The speciation models in aqueous solution and the possible structures of the complexes formed are discussed on the basis of potentiometric, calorimetric, UV spectrophotometric and electrospray mass spectrometric results. For t…
Thin film growth and band lineup of In2O3 on the layered semiconductor InSe
1999
Thin films of the transparent conducting oxide In2O3 have been prepared in ultrahigh vacuum by reactive evaporation of indium. X-ray diffraction, optical, and electrical measurements were used to characterize properties of films deposited on transparent insulating mica substrates under variation of the oxygen pressure. Photoelectron spectroscopy was used to investigate in situ the interface formation between In2O3 and the layered semiconductor InSe. For thick In2O3 films a work function of φ = 4.3 eV and a surface Fermi level position of EF−EV = 3.0 eV is determined, giving an ionization potential IP = 7.3 eV and an electron affinity χ = 3.7 eV. The interface exhibits a type I band alignmen…
Lower Rydberg series of methane: a combined coupled cluster linear response and molecular quantum defect orbital calculation.
2006
Vertical excitation energies as well as related absolute photoabsorption oscillator strength data are very scarce in the literature for methane. In this study, we have characterized the three existing series of low-lying Rydberg states of CH4 by computing coupled cluster linear response (CCLR) vertical excitation energies together with oscillator strengths in the molecular-adapted quantum defect orbital formalism from a distorted Cs geometry selected on the basis of outer valence green function calculations. The present work provides a wide range of data of excitation energies and absolute oscillator strengths which correspond to the Rydberg series converging to the three lower ionization p…
The ALICE Transition Radiation Detector: Construction, operation, and performance
2018
The Transition Radiation Detector (TRD) was designed and built to enhance the capabilities of the ALICE detector at the Large Hadron Collider (LHC). While aimed at providing electron identification and triggering, the TRD also contributes significantly to the track reconstruction and calibration in the central barrel of ALICE. In this paper the design, construction, operation, and performance of this detector are discussed. A pion rejection factor of up to 410 is achieved at a momentum of 1 GeV/$c$ in p-Pb collisions and the resolution at high transverse momentum improves by about 40% when including the TRD information in track reconstruction. The triggering capability is demonstrated both …
Development of the CRIS (Collinear Resonant Ionisation Spectroscopy) beam line
2012
The CRIS (Collinear Resonant Ionisation Spectroscopy) beam line is a new experimental set up at the ISOLDE facility at CERN. CRIS is being constructed for highresolution laser spectroscopy measurements on radioactive isotopes. These measurements can be used to extract nuclear properties of isotopes far from stability. The CRIS beam line has been under construction since 2009 and testing of its constituent parts have been performed using stable and radioactive ion beams, in preparation for its first on-line run. This paper will present the current status of the CRIS experiment and highlight results from the recent tests. ispartof: pages:012070-6 ispartof: Journal of Physics: Conference Serie…
A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms
2005
The U+O chemi-ionization reaction has been investigated by quantum chemical methods. Potential-energy curves have been calculated for several electronic states of UO and UO+. Comparison with the available spectroscopic and thermodynamic values for these species is reported and a mechanism for the chemi-ionization reaction U+O -> UO++e(-) is proposed. The U+O and Sm+O chemi-ionization reactions are the first two metal-plus-oxidant chemi-ionization reactions to be studied theoretically in this way.
Detection and localisation of disulphide bonds in a synthetic peptide reproducing the sequence 1-30 of Par j 1.0101 by electrospray ionisation mass s…
2001
The structural characterisation of a synthetic peptide reproducing the sequence 1–30 of Par j 1.0101, a major allergenic protein present in the pollen of Parietaria judaica, by combined use of chemical and enzymatic cleavage, reversed-phase high-performance liquid chromatography (RP-HPLC) and electrospray ionisation mass spectrometry (ESI-MS), is described. Direct ESI-MS of the synthetic peptide after reaction with methyl iodide showed that the product is a mixture of two peptides: one form in which two out of the four cysteine residues present in the sequence are oxidised and a minor amount of another form in which all the cysteines are fully reduced. It was ascertained, using the combined…