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Search results for: ATOM-ION COLLISIONS
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Determination of energy-transfer distributions in ionizing ion-molecule collisions
PublicationThe main objective of this study is to determine the energy transfer occuring in ion-molecule collisions. In order to solve this problem, we followed two approaches; the first one by validating a purely experimental method and the second one by testing a new theoretical model M3C (Microcanonical Metropolis Monte Carlo).
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Charge dependence of fragmentation process induced by ion collisions with furan molecule
PublicationThe goal of this work is to describe the system evolution after ion-molecule interaction. We combine different quantum chemistry and statistical mechanics approaches in order to give extended description of the process. Herein we report on a recent study of the fragmentation mechanism of neutral, singly- and doubly-ionized furan molecule in the gas phase.
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coincidence investigation of inelastic electron-atom collisions with magnetic selection of scattering angle - feasibility study
PublicationOpisana została nowa aparatura do badania zderzeń elektronów z atomami metodą koincydencji z wykorzystaniem techniki lokalnego pola magnetycznego. Połączenie obu metod umożliwia wyznaczenie parametrów koincydencji w pełnym kącie rozproszenia. W pracy zaprezentowano pierwsze widma energii straconej oraz widma koincydencji.
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Rotational state-changing collisions of C2H− and C2N− anions with He under interstellar and cold ion trap conditions: A computational comparison
PublicationWe present an extensive range of quantum calculations for the state-changing rotational dynamics involving two simple molecular anions that are expected to play some role in the evolutionary analysis of chemical networks in the interstellar environments, C2H− (X1Σ+) and C2N− (X3Σ−), but for which inelastic rates are only known for C2H−. The same systems are also of direct interest in modeling selective photo-detachment experiments...
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The Role of Electron Transfer in the Fragmentation of Phenyl and Cyclohexyl Boronic Acids
PublicationIn this study, novel measurements of negative ion formation in neutral potassium-neutral boronic acid collisions are reported in electron transfer experiments. The fragmentation pattern of phenylboronic acid is comprehensively investigated for a wide range of collision energies, i.e., from 10 to 1000 eV in the laboratory frame, allowing some of the most relevant dissociation channels to be probed. These studies were performed in...
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Electron scattering from tin tetrachloride (SnCl4) molecules
PublicationAbsolute grand-total cross section (TCS) for electron scattering from a tin tetrachloride, SnCl4, molecule was measured at electron-impact energies ranging from 0.6 to 300 eV, in the linear electron-transmission experiment. The measured TCS energy dependence shows two very pronounced enhancements peaking near 1.2 eV and around 9.5 eV, separated with a deep minimum centered close to 3 eV. The low energy structure is attributed to...
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Anionic states of C6Cl6 probed in electron transfer experiments
PublicationThis is the first comprehensive investigation on the anionic species formed in collisions of fast neutral potassium (K) atoms with neutral hexachlorobenzene (C6Cl6) molecules in the laboratory frame range from 10 up to 100 eV. In such ion-pair formation experiments, we also report a novel K+ energy loss spectrum obtained in the forward scattering giving evidence of the most accessible electronic states. The vertical electron affinity...
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Understanding the formation of metastable furan dication in collisions with ions
PublicationThis work relies on complementary theoretical and experimental studies of the processes induced by ion-furan collisions. Results of the Molecular Dynamics simulations and exploration of the energy profiles combined with coincidence mass spectrometry provide complete picture of the fragmentation of furan dication.
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Hydrogen migration observed in fragmentation of the pyridine molecules in collisions with the H+, H2+, He+and He++cations
PublicationThe hydrogen atom migration preceding fragmentation of the pyridine molecules by the H+, H2+, He+ and He++ collisions has been investigated in the 5-2000 eV energy range. The pyridine molecule structure is lacking of the NH group, thus formation of the NH radicals is an evidence of the H atom relocation prior to the cation-induced fragmentation. The NH(A3Π) fragmentation yields measured by detecting its A3Π→X3Σ− fluorescence show...
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Scattering of electrons by a 1,2-butadiene (C4H6) molecule: measurements and calculations
PublicationWe present the results of experimental and theoretical study on electron collisions with a 1,2-butadiene (H2C=C=CHCH3) molecule. Absolute grand-total cross sections (TCSs) were measured using a linear electron-transmission method for collision energies in the 0.5–300 eV range. Two distinct features in the TCS energy curve were detected: a narrow peak located at 2.3 eV and a broad enhancement centered around 9 eV. We attributed...
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Ion recognition properties of new pyridine-2,6-dicarboxamide bearing propeller-like pendant residues: multi-spectroscopic approach
PublicationThe synthesis and ion binding properties of new amide derived from propeller-like tris(2-pyridyl)amine and 2,6-pyridinedicarboxylic acid chloride were described. Amide binds divalent metal cations: copper(II), nickel(II), zinc(II), and lead(II) in acetonitrile. In acetonitrile:water mixture (9:1 v/v) amide interacts only with copper(II) and nickel(II) cations forming complexes of 1:1 stoichiometry. It was found that the introduction...
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Inhibition of impurities formation in the synthesis of N-alkyltheobromines stimulated by microwave irradiation. Cationic and anionic response of membrane electrodes
PublicationN-Alkyltheobromine (1-9) derivatives were obtained by reacting theobromine with appropriate alkyl halide under microwave irradiation at 100-150 W and by conventional synthesis. Formation of by-products of oxygen atom alkylation and 1-N-alkyltheobromine ring opening were considered. The presented compounds 1-5 have been studied as ion carriers in ion-selective membrane electrodes. Selectivity of these membranes was studied towards...
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[N,N'-Bis(2,6-diisopropylphenyl)pentane-2,4-diamine(1-)-2[kappa]2N,N']-[mu]2-chlorido-1:2[kappa]2Cl:Cl-chlorido-2[kappa]Cl-bis(1,2-dimethoxyethane-1[kappa]2O,O')iron(II)lithium
PublicationIn the title compound, [FeLi(C29H41N2)Cl2(C4H10O2)2], theFeII atom is coordinated by two N and two Cl atoms,generating a distorted FeN2Cl2 tetrahedral geometry. Additionally,one of the chloride atoms bridges to a lithium ion,which is solvated by two dimethoxyethane molecules and iscoordinated in a distorted trigonal-bipyramidal environment.The central Fe, Cl (*2) and Li atoms are coplanar with amaximum deviation of 0.034 A ° .
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Storing Matter’technique in SIMS depth profile analysis
PublicationSecondary ion mass spectrometry (SIMS) is a very useful technique for the analysis of layered systems. It is based on the primary ion beam sputtering of solids and mass analysis of the emitted secondary ions. A main limitation of this technique results from the direct quantitative analysis, since the ionization efficiency of a given atom is highly influenced by the neighbouring atoms at the surface. This phenomenon is known as...
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Hydration of Oxometallate Ions in Aqueous Solution
PublicationThe strength of hydrogen bonding to and structure of hydrated oxometallate ions in aqueous solution have been studied by double difference infrared (DDIR) spectroscopy and large-angle X-ray scattering (LAXS), respectively. Anions are hydrated by accepting hydrogen bonds from the hydrating water molecules. The oxygen atom of the permanganate and perrhenate ions form weaker and longer hydrogen bonds to water than the hydrogen bonds...
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Magnetic anisotropy and structural flexibility in the f ield-induced single ion magnets [Co{(OPPh2) (EPPh2)N}2], E = S, Se, explored by experimental and computational methods
PublicationDuring the last few years, a large number of mononuclear Co(II) complexes of various coordination geometries have been explored as potential single ion magnets (SIMs). In the work presented herein, the Co(II) S = 3/2 tetrahedral [Co{(OPPh2)(EPPh2)N}2], E = S, Se, complexes (abbreviated as CoO2E2), bearing chalcogenated mixed donor-atom imidodiphosphinato ligands, were studied by both experimental and computational techniques. Specifically,...
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Mixed, quantum-classical description of electron density transfer in the collision process
PublicationIn this work, we investigate an ion-atom model describing the time-dependent evolution of electron density during the collision. For a $S^{3+}- H$ system, numerical simulations are based on classical trajectory calculations, and the electron density behaviour is described with the time-dependent Schr\"odinger equation. We apply the finite difference method to obtain quantitative insights into the charge transfer dynamics, providing...
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Electron impact iozization of CCl4 and SF6 embedded in superfluid helium droplets
PublicationElectron impact ionization of helium nano-droplets containing several 104 He atoms and doped with CCl4 or SF6 molecules is studied with high-mass resolution. The mass spectra show significant clustering of CCl4 molecules, less so for SF6 under our experimental conditions. Positive ion efficiency curves as a function of electron energy indicate complete immersion of the molecules inside the helium droplets in both cases. For CCl4...
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Electron scattering from 2-methyl–1,3-butadiene,C5H8, molecules: Role of methylation
PublicationWe report cross-section results from experimental and theoretical investigations into electron collisions with the 2-methyl–1,3-butadiene [C5H8] molecule. The current results are compared with our previous results for the 1,3-butadiene [C4H6] molecule, a structural homologue of 2-methyl–1,3-butadiene, to investigate how the methylation (the substitution of hydrogen atom by a methyl group) affects the shape and/or magnitude of the...
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Interactions of protons with furan molecules studied by collision-induced emission spectroscopy at the incident energy range of 50–1000 eV
PublicationInvestigations of the ion-molecule reactions provide insight into many fields ranging from the stellar wind interaction with interstellar media, up to medicine and industrial applications. Besides the applications, the understanding of these processes is itself a problem of fundamental importance. Thus, interactions of protons with the gas-phase furan molecules have been investigated for the first time in the energy range of 50–1000...
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Jednoelektronowy atom Diraca w słabym polu magnetycznym
PublicationW rozprawie przedstawiono opis wpływu zewnętrznego stałego, słabego, jednorodnego pola magnetycznego na jednoelektronowy atom Diraca. Wykorzystując funkcje gęstości ładunku elektrycznego oraz gęstości prądu elektrycznego, rozważono procesy indukowania się w atomie dodatkowych elektromagnetycznych momentów multipolowych. Dokonano analizy indukowanego momentu dipolowego, w wyniku której uzyskano wyrażenie dla magnetyzowalności atomu....
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Investigation of rotational state-changing collisions of C2N− ions with helium
PublicationThe cross sections for rotational inelastic collisions between atoms and a molecular anion can be very large, if the anion has a dipole moment. This makes molecular anions very efficient in cooling atomic gases. We address rotational inelastic collisions of Helium atoms with the molecular anion C2N–. Here we present preliminary calculations of the potential energy surface.
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublicationWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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Ionization and fragmentation of furan molecules by electron collisions
PublicationCation mass spectra obtained by electron impact were measured to investigate the ionization and ionic fragmentation of furan, C4H4O, molecules in the gas phase. The most abundant cations, with comparable intensities in the mass spectra, were the parent, C4H4O+, cation (68 amu) and the C3H3+ fragment (39 amu). The appearance energies of most of the observed ionic fragments were determined and the possible fragmentation processes...
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Collisions of electrons with trimethylamine N(CH3)3 molecules
PublicationPrzedstawiono całkowite przekroje czynne na rozpraszanie elektronów na drobinach N(CH3)3, zmierzone dla niskich i średnich energii zderzenia. Wyniki porównano z elastycznymi i jonizacyjnymi przekrojami czynnymi, obliczonymi dla tej drobiny, dla średnich energii zderzenia. Porównano i przedyskutowano przekroje czynne dla drobin zawierających azot jako atom centralny.
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Collisions of electrons with trimethylphosphine [P(CH3)3] molecules
PublicationPrzedstawiono wyniki pomiarów całkowitych przekrojów czynnych na rozpraszanie elektronów na molekułach P(CH3)3. Pomiary przeprowadzono w przedziale energii od 0,4 do 400eV. Obliczono przekroje czynne na rozpraszanie sprężyste i na jonizację. Wyniki porównano z przekrojami czynnymi dla innych związków zawierających fosfor jako atom centralny oraz grupę metylową.
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PROBLEMS OF COLLISIONS BETWEEN ADJACENT STEEL STRUCTURES UNDER EARTHQUAKE EXCITATION
PublicationNowadays, the high level of urbanization forces the engineers to design closely-separated structures and to take into account many factors influencing their response, including collisions between them due to insufficient separation distance during moderate to strong ground motions. Recent observations as well as experimental and numerical investigations have confirmed that interactions...
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Identification of Risk Factors for Collisions Involving Cyclists Based on Gdansk Example
PublicationThe role of pedestrian and bicycle traffic in Poland has growing trend. The comprehensive traffic study, conducted in Gdansk in 2016, has confirmed the increase in the number of cyclists and their share in the modal split. Therefore, it is particularly important to ensure the safety of this group of unprotected road users. Only in 2015 on the roads of Gdansk occurred 93 accidents (excluding collisions) involving cyclists. As a...
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Jednoelektronowy atom Diraca w słabym polu elektrycznym
PublicationW pracy przeanalizowano wpływ słabego, stałego, jednorodnego, zewnętrznego pola elektrycznego na relatywistyczny atom jednoelektronowy, znajdujący się w stanie podstawowym. Wykorzystując rozwinięcie uogólnionej funkcji Greena w bazie funkcji Sturma-Diraca-Coulomba, wyznaczono trzy rodzaje elektromagnetycznych momentów dipolowych (elektryczny, magnetyczny oraz magnetyczny toroidalny), indukowanych w atomie przez zewnętrzne pole...
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Charge transfer and formation of complexes in the He+ collisions with the furan molecules
PublicationCharge transfer and formation of the collision complexes have been studied experimentally in fragmentation of the furan molecules in collisions with He+ cations. The excited atomic and diatomic fragments of furan have been identified using collision-induced luminescence spectroscopy. Charge transfer ionization of the furan molecules has been observed in production of helium atoms in the excited 1s4d 1D2, 3D1,2,3 states. The fragmentation...
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Relativistic two-dimensional hydrogen-like atom in a weak magnetic field
PublicationA two-dimensional (2D) hydrogen-like atom with a relativistic Dirac electron, placed in a weak, static, uniform magnetic field perpendicular to the atomic plane, is considered. Closed forms of the first- and second-order Zeeman corrections to energy levels are calculated analytically, within the framework of the Rayleigh–Schrödinger perturbation theory, for an arbitrary electronic bound state. The second-order calculations are...
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EXPERIMENTAL AND NUMERICAL STUDY ON COLLISIONS BETWEEN STEEL STRUCTURES UNDER EARTHQUAKE EXCITATION
PublicationIn the time of high urbanization, the need to build closely-spaced structures forces the designers to take into account earthquake-induced collisions between adjacent buildings and their effects on the response of structures. Past and recent investigations confirmed that interactions between adjacent buildings during earthquakes may cause serious damages to the structural elements and may even lead to total collapse of the structure....
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Dopants and gas modifiers in ion mobility spectrometry
PublicationThe ion mobility techniques, including the most commonly used drift-tube ion mobility spectrometry (IMS) and differential mobility spectrometry (DMS), are used successfully for the detection of a wide range of organic compounds in the gas phase. In order to improve detection quality, admixtures are added to gas streams flowing through the detector. Dopants mostly prevent the ionization of interfering chemicals however, better detection...
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Determination of cyanide ion in urine samples using ion chromatography with pulsed amperometric detection.
PublicationCyanides are widely applied in industrial activity, including gold and silver mining and the production of organic chemicals. HCN is also formed directly from fossil fuel combustion sources from gasoline and diesel vehicles. In natural environment, in plants seeds for example an apple seed, it exists as a cyanogenic glycosides. The amount of cyanide ions originating from food products is however rather small. Larger concentrations...
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Understanding ion–ion and ion–solvent interactions in aqueous solutions of morpholinium ionic liquids with N-acetyl-L-alaninate anion through partial molar properties and molecular dynamics simulations
PublicationAmino acid ionic liquids (AAILs) provide a low toxicity, biodegradable alternative to conventional ionic liquids, while also maintaining solubility in water. Densities and sound velocities of aqueous solutions of four amino acid ionic liquids (AAILs), based on the N-alkyl-N-methylmorpholinium ([Mor1,R], R = 2, 3, 6, 8) cation and N-acetyl-L-alaninate ([N-Ac-L-Ala]) anion were measured at T = (293.15–313.15) K and at atmospheric...
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Two-dimensional hydrogen-like atom in a weak magnetic field
PublicationWe consider a non-relativistic two-dimensional (2D) hydrogen-like atom in a weak, static, uniform magnetic field perpendicular to the atomic plane. Within the framework of the Rayleigh-Schr¨odinger perturbation theory, using the Sturmian expansion of the generalized radial Coulomb Green function, we derive explicit analytical expressions for corrections to an arbitrary planar hydrogenic bound-state energy level, up to the fourth...
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Problems of collisions between adjacent steel structures under earthquake excitation
PublicationNowadays, the high level of urbanization forces the designers to design closely-separated structures and to take into account many factors influencing the response of these structures, which may collide due to insufficient separation distance during moderate to strong ground motions. Recent observations as well as numerical and experimental investigations have confirmed that the interactions between structures may lead to significant...
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Optical Spectroscopic Studies of Tetrahydrofuran Fragmentation Induced by Collisions with Dihydrogen Cations
PublicationCollisions of dihydrogen cations with tetrahydrofuran molecules have been studied. Luminescence spectra and the emission functions of the excited products at projectile energies ranging from 8 to 1000 eV have been measured using collision-induced emission spectroscopy. The recorded spectra are dominated by the atomic lines of the hydrogen Balmer series, whose intensities decrease more quickly than derived by the quantum-theoretical...
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Atom-economic thiophosphoroselenenylations of C–H acid esters and amides
PublicationThree improved thiophosphoroselenenylation procedures of CHacids, including derivatives of malonic and acetyl-, phosphono-, 4-nitrophenyl- and 3-pyridylacetic acids, have been described and compared to previously reported thiophosphoroselenylation of diethyl malonate using bis(disopropoxyphosphinothioyl)diselenide alone or with the aid of methyl iodide. The use of iodine makes it possible to utilize both equivalents of the selenenylating...
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Probability modelling of vessel collisions
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Luminescent collisions of He+ and He++ ions with H2 molecules at energies below 2 keV
PublicationSpectroscopic studies of collisions between He+ and He++ ions with H2 gas target have been performed in the 200–600nm wavelength range. Atomic lines of hydrogen Balmer series and several helium lines were identified and their excitation functions between 50 eV and 1keV (2keV for He++) were determined.
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Electron collisions with cyanoacetylene HC3N : Vibrational excitation and dissociative electron attachment
PublicationWe experimentally probe electron collisions with HC3N in the energy range from 0 to 10 eV with the focus on vibrational excitation and dissociative electron attachment. The vibrational excitation cross sections show a number of resonances which are mode specific: the two dominant π∗ resonances are visible in the excitation of all the vibrational modes; however, broad σ ∗ resonances are visible only in certain bond-stretching vibrational...
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Cross sections for ionization and ionic fragmentation of pyrimidine molecules by electron collisions
PublicationThe electron impact mass spectroscopy and the total ion collection measurements were used to investigate the ionization and ionic fragmentation of the pyrimidine, C4H4N2, molecules in the gasphase. The cation mass spectra were measured in the 10−85 amu range and the observed mass peaks assigned to corresponding ionic fragments. The most abundant cation in the mass spectra is the parent cation, C4H4N+2, at 80 amu. The appearance...
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Positron-electron correlation-polarization potentials for the calculation of positron collisions with atoms and molecules
PublicationWe present correlation-polarization potentials for the calculation of scattering cross sections of positrons with atoms and molecules. The potentials are constructed from a short-range correlation term and a long-range polarization term. For the short-range correlation term we present four different potentials that are derived from multi-component density functionals. For the long-range polarization term we employ a multi-term...
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Second-order Stark effect and polarizability of a relativistic two-dimensional hydrogenlike atom in the ground state
PublicationThe second-order Stark effect for a planar Dirac one-electron atom in the ground state is analyzed within the framework of the Rayleigh-Schrödinger perturbation theory, with the use of the Sturmian series expansion of the generalized Dirac-Coulomb Green's function. A closed-form analytical expression for the static dipole polarizability of that system is found. The formula involves the generalized hypergeometric function ${}_{3}F_{2}$...
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Ion Chromatography in Environmental Analysis of Selected Organic Acids
PublicationLow molecular mass carboxylic acids (LCAs) occur in many environmental compartments dueto natural processes and human activity. When volatile and nonvolatile acids are to be monitored then liquidchromatography, including ion chromatography seems a method of choice. At high pH the acids are inionized form and can be separated as carboxylats by means of anion exchange chromatography. LCAs canalso be separated at low pH by ion exclusion...
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Electron collisions with ethylene oxide molecules
PublicationZmierzono całkowite przekroje czynne na rozproszenie elektronów na drobinach tlenku etylenu w zakresie energii od 0.7 do 400 eV. Obliczono przekroje czynne na zderzenia sprężyste oraz przekroje czynne na jonizację. Otrzymane wyniki obliczeń są zgodne z wynikami eksperymentalnymi w pokrywającym się przedziale energii zderzenia. Wyniki uzyskane dla tlenku etylenu porównano z przekrojami czynnymi dla jego izoelektronowego odpowiednika...
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Electron Elastic Collisions with C3F6 Molecule
PublicationObliczono różniczkowy i scałkowany przekrój czynny na zderzenia elektronu z molekułą C3F6 w zakresie średnich i wysokich energii (50-1000eV). Obliczenia wykonano stosując metodę atomów niezależnych. Stwierdzono dobrą zgodność z wynikami oszacowanymi na podstawie eksperymentu.
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Central-force decomposition of spline-based modified embedded atom method potential
PublicationCentral-force decompositions are fundamental to the calculation of stress fields in atomic systems by means of Hardy stress. We derive expressions for a central-force decomposition of the spline-based modified embedded atom method (s-MEAM) potential. The expressions are subsequently simplified to a form that can be readily used in molecular-dynamics simulations, enabling the calculation of the spatial distribution of stress in...
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Fragmentation of Tetrahydrofuran Molecules by H+, C+, and O+ Collisions at the Incident Energy Range of 25–1000 eV
PublicationWe have studied fragmentation processes of the gas-phase tetrahydrofuran (THF) molecules in collisions with the H+, C+, and O+ cations. The collision energies have been varied between 25 and 1000 eV and thus covered a velocity range from 10 to 440 km/s. The following excited neutral fragments of THF have been observed: the atomic hydrogen H(n), n = 4–9, carbon atoms in the 2p3s 1P1, 2p4p 1D2, and 2p4p 3P states and vibrationally...