Search results for: atom-molecule collisions
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Dynamic polarizability of the relativistic hydrogenlike atom: Application of the Sturmian expansion of the Dirac-Coulomb Green function
PublicationWe utilize the Sturmian expansion of the Dirac-Coulomb Green function [R. Szmytkowski, J. Phys. B 30, 825 (1997)] to obtain components of the dynamic dipole polarizability tensor of the relativistic hydrogenlike atom in the ground state. It is found that the tensor may be expressed in terms of two independent quantities: a scalar polarizability and a vector polarizability, the latter being of the relativistic origin. In the static...
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Positron collisions with molecular hydrogen: cross sections and annihilation parameters calculated using theR-matrix with pseudo-states method
PublicationThe molecular R-matrix with pseudo-states (MRMPS) method is employed to study positron collisions with H2. The calculations employ pseudo-continuum orbital sets containing up to h (l = 5) functions. Use of these high l functions is found to give converged eigenphase sums. Below the positronium formation threshold, the calculated cross sections agree with other high-accuracy theories and generally with the measurements. Calculation...
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Entanglement in helium atom confined in an impenetrable cavity
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The influence of anchoring group position in ruthenium dye molecule on performance of dye-sensitized solar cells
PublicationThe effect of anchoring group position and, in consequence, the orientation of the ruthenium dye molecule on titania surface on the performance of dye-sensitized solar cells has been studied intensively. Three model ruthenium sensitizing dyes bearing carboxylic anchoring group in ortho, meta or para position were synthesized and well characterized by spectroscopic, electrochemical, photophysical and photochemical measurements....
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Electron collision with sulfuryl chloride (SO2Cl2) molecule
PublicationStosując liniową metodę transmisyjną zmierzono całkowite przekroje czynne (TCS) na zderzenie elektronów z drobinami SO2Cl2 w zakresie energii 0.5-150 eV. Stwierdzono obecność głębokiego minimum przy ok. 1.8 eV i szerokiego maksimum w pobliżu 9.5 eV. Przeprowadzono porównanie z dostępnymi wynikami dla innych związków zawierających grupę sulfonową.
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Temporal pattern of wildlife-train collisions in Poland
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Linear and nonlinear Stark effect in a triangular molecule
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Electron collisions with boron trichloride (BCl3) molecules
PublicationPrzedstawiono wyniki pomiarów absolutnych, całkowitych przekrojów czynnych na rozpraszanie elektronów na drobinach BCl3. Pomiary przeprowadzono w zakresie energii 0.3 - 370eV. Otrzymane wyniki porównano z dostępnymi cząstkowymi przekrojami czynnymi (tj. sprężystym, jonizacyjnym. Przedyskutowano rolę peryferyjnych atomów molekuły, zestawiając wyniki pomiarów całkowitych przekrojów czynnych dla drobin BCl3 i BF3.
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Electron collisions with trifluorides: BF3 and PF3 molecules.
PublicationArtykuł prezentuje zmierzone metodą transmisyjną całkowite przekroje czynne na rozpraszanie elektronów na płaskich drobinach BF3 i piramidalnych cząstkach PF3 w zakresie energii 0.5-370eV. Otrzymane wyniki zostały porównane z dostępnymi cząstkowymi przekrojami czynnymi (tj. sprężystym, jonizacyjnym). Zaprezentowane całkowite przekroje czynne porównano także ze sobą aby zbadać wpływ geometrii drobiny na wartość i kształt całkowitego...
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Electron collisions with nitrogen trifluoride (NF3) molecules.
PublicationArtykuł prezentuje zmierzone całkowite przekroje czynne oraz obliczone sprężyste i jonizacyjne przekroje czynne na rozpraszanie elektronów na drobinach fluorku azotu (NF3) dla niskich i średnich energii zderzenia. Wyniki porównano z dostępnymi cząstkowymi przekrojami czynnymi. W celu zbadania wpływu podstawienia atomów fluoru w miejsce atomów wodoru porównano całkowite przekroje czynne dla NF3 i NH3 (efekt fluorowania).
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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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Poly(ferrocenylsilane-block-methacrylates) via sequential anionic and atom transfer radical polymerization.
PublicationArtykuł przedstawia sposób otrzymywania kopolimerów blokowych poli(ferrocenylosilanów) (PFS) i poli(metakrylanu metylu) (PMMA). W pierwszej kolejności syntezowany jest anionowo blok PFS, który po odpowiedniej terminacji służy jako makroinicjator dla syntezy bloku PMMA. Synteza ta jest realizowana przy użyciu polimeryzacji rodnikowej z przeniesieniem atomu (ATRP), katalizowanej przez kompleksy rutenu. Otrzymane w ten sposób kopolimery...
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Electron collisions with X(CH3)4 molecules (X = C, Si, Ge)
PublicationAbsolute grand-total cross sections (TCSs) for electron scattering from tetramethylmethane [C(CH3)4], tetramethylsilane [Si(CH3)4], and tetramethylgermane [Ge(CH3)4] molecules have been measured at electron-impact energies extending from around 0.5 to 300 eV in the linear electron-transmission experiment. The measured TCS energy dependences show very pronounced broad enhancement, peaking near 5.5 eV for Si(CH3)4 and Ge(CH3)4 molecules...
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Yields and Time-of-Flight Spectra of Neutral High-Rydberg Fragments at the K Edges of the CO2 Molecule
PublicationWe have studied the production of neutral fragments in high-Rydberg (HR) states at the C 1s and O 1s edges of the CO2 molecule by performing two kinds of experiments. First, the yields of neutral HR fragments were measured indirectly by ionizing such fragments in a static electric field and by collecting resulting singly charged positive ions as a function of the photon energy. Such measurements reveal not only excitations below...
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Silica In Silico: A Molecular Dynamics Characterization of the Early Stages of Protein Embedding for Atom Probe Tomography
PublicationA novel procedure for the application of atom probe tomography (APT) to the structural analysis of biological systems, has been recently proposed, whereby the specimen is embedded by a silica matrix and ablated by a pulsed laser source. Such a technique, requires that the silica primer be properly inert and bio-compatible, keeping the native structural features of the system at hand, while condensing into an amorphous, glass-like...
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Magnetizability of the relativistic hydrogenlike atom in an arbitrary discrete energy eigenstate: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublicationThe Sturmian expansion of the generalized Dirac--Coulomb Green function [R.\/~Szmytkowski, J.\ Phys.\ B 30 (1997) 825; erratum 30 (1997) 2747] is exploited to derive a closed-form expression for the magnetizability of an arbitrary discrete state of the relativistic one-electron atom with a point-like, spinless and motionless nucleus of charge $Ze$. The result has the form of a double finite sum involving the generalized hypergeometric...
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Optimization of the femtosecond laser impulse for excitation and the spin-orbit-mediated dissociation in the NaRb molecule
Open Research DataHigh accuracy ab initio potential energy curves (1tSigma+, 2sSigma+, 1tPi), electronic transition dipole moment function (1tSigma+ - 1tPi), and spin-orbit coupling (2sSigma+ - 1tPi) have been calculated for the NaRb molecule. The time-dependent excitation and dissociation processes in the polar alkali diatomic NaRb molecule and the quantum properties...
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Multiple-scattering and electron-uracil collisions at low energies
PublicationDyskutowany jest związek dwóch znanych metod w teorii rozpraszania elektronów na cząsteczkach : potencjałów zerowego promieniu i metody potencjałów "muffin-tin". Rozwój obu metod pozwala na stworzenie nowej techniki obliczenia parcjalnych faz i przekrojów czynnych w nazwanej teorii. Technika ta ma zastosowanie do zagadnienia dotyczącego układu elektron-uracil.
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Electron collisions with tetrafluoroethylene (C2F4) and ethylene (C2H4) molecules.
PublicationStosując liniową metodę transmisyjną zmierzono całkowite przekroje czynne(TCS) na zderzenie elektronów z drobinami C2F4 w zakresie energii 0.6-370eV.Stwierdzono obecność szerokiego maksimum przy ok. 30eV. Dla porównania zmierzono TCS dla C2H4. Przedyskutowano wpływ podstawienia atomu fluoru w miejsce wodoru.
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Ionization and ionic fragmentation of tetrahydrofuran molecules by electron collisions
PublicationElectron impact ionization and ionic fragmentation of tetrahydrofuran molecules in the gas phase were studied in the energy range from ionization threshold up to 150 eV using the technique of mass spectrometry. The cation mass spectra, ionization and ionic fragmentation efficiencies were measured over this energy range. Well-resolved mass peaks were detected in the mass range 10-72 amu and assigned to corresponding ionic molecular...
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Dehydrogenation in electron-induced dissociative ionization of pyridine molecule
PublicationThe electron-impact dissociative ionization of pyridine has been investigated using mass spectrometry. Thirty-two well-resolved mass peaks have been identified in the cation mass spectra and assigned to the most likely ionic molecular fragments. The new sixteen ionic fragments' appearance energies have been determined, and sixteen others remeasured. The total cross-section for electron-impact ionization of pyridine has been measured...
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[NF] Monographic lectures on physics: Quantum Collisions: Theoretical Foundations
e-Learning Courses{mlang pl} Dyscyplina: nauki fizyczne Zajęcia obowiązkowe dla doktorantów I i II roku Prowadzący: dr hab. Paweł Możejko, prof. PG; dr hab. Jan Franz, prof. PG Liczba godzin: 15 Forma zajęć: wykład {mlang} {mlang en} Discipline: physical sciences Obligatory course for 1st and 2nd-year PhD students Academic teachers: dr hab. Paweł Możejko, prof. PG; dr hab. Jan Franz, prof. PG Total hours of training: 15 teaching hours Course...
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Transition dipole moment functions of the KRb molecule
Open Research DataElectronic transition dipole moment functions (TDMF) have been calculated for the singlet (s) and triplet (t) Sigma+ (S+), Pi (P), and Delta (D) electronic states of the KRb molecule. TDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. All results of the transition dipole moments...
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Permanent dipole moment functions of the KRb molecule
Open Research DataElectronic permanent dipole moment functions (PDMF) have been calculated for the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states of the KRb molecule. PDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. All results of the permanent dipole moments have been...
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Superconducting SrSnP with Strong Sn–P Antibonding Interaction: Is the Sn Atom Single or Mixed Valent?
PublicationThe large single crystals of SrSnP were prepared using Sn self-flux method. The superconductivity in the tetragonal SrSnP is observed with the critical temperature of ∼2.3 K. The results of a crystallographic analysis, superconducting characterization, and theoretical assessment of tetragonal SrSnP are presented. The SrSnP crystallizes in the CaGaN structure type with space group P4/nmm (S.G. 129, Pearson symbol tP6) according...
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Adiabatic potential energy curves of the KRb molecule
Open Research DataAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states have been calculated for the KRb molecule. Presented APECs correlate with 11 atomic asymptotes, starting from ground K(4s)+Rb(5s) atomic limit and ending on double-excited K(4p)+Rb(5p) atomic limit. All results of the presented...
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Doubly Excited Resonance States of Helium Atom: Complex Entropies
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Is hydrogen capable of playing a central atom role in superhalogen anions?
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Theoretical interpretation of photoelectron spectra of the iridium neutral atom and anion
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Symmetry-controlled negative differential resistance effect in a triangular molecule
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Zero-range potentials in multi-channel diatomic molecule scattering
PublicationZagadnienie o rozpraszaniu elektronów na molekułach rozwiązuje się w sposób jawny w modelu potencjałów o zerowym promieniu. Uwzględniając stany wzbudzone wprowadzamy potencjał macierzowy. Dla przykładu e+H_2 porównujemy wyniki obliczeń przekrojów czynnych z innymi (ab initio) oraz z doświadczeniem.
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Generalized Zero Range Potentials and Multichannel Electron Molecule Scattering.
PublicationZagadnienie o rozpraszaniu elektronów na molekułach rozwiązuje się w sposób jawny w modelu potencjałów o zerowym promieniu. Uwzględniając stany wzbudzone wprowadzamy potencjał macierzowy. Dla przykładu stanów wibracyjnych e+H_2 porównujemy wyniki obliczeń przekrojów czynnych z innymi (ab initio) oraz z doświadczeniem.
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[NF] Monographic lectures on physics: Quantum Collisions: Theoretical Foundations - 2022
e-Learning Courses{mlang pl} Dyscyplina: nauki fizyczne Zajęcia obowiązkowe dla doktorantów I i II roku Prowadzący: dr hab. Paweł Możejko, prof. PG; dr hab. Jan Franz, prof. PG Liczba godzin: 15 Forma zajęć: wykład {mlang} {mlang en} Discipline: physical sciences Obligatory course for 1st and 2nd-year PhD students Academic teachers: dr hab. Paweł Możejko, prof. PG; dr hab. Jan Franz, prof. PG Total hours of training: 15 teaching hours Course...
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Born-Oppenheimer potential energy curves of the NaK molecule
Open Research DataAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Pi, and Delta electronic states have been calculated for the NaK molecule. All results of the presented molecular states have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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O 1s excitation and ionization processes in the CO2 molecule studied via detection of low-energy fluorescence emission
PublicationOxygen 1s excitation and ionization processes in the CO2 molecule have been studied with dispersed and non-dispersed fluorescence spectroscopy as well as with the vacuum ultraviolet (VUV) photon-photoion coincidence technique. The intensity of the neutral O emission line at 845 nm shows particular sensitivity to core-to-Rydberg excitations and core-valence double excitations, while shape resonances are suppressed. In contrast,...
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Static magnetic multipole susceptibilities of the relativistic hydrogenlike atom in the ground state: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublicationWe study far- and near-field magnetic and electric multipole moments induced in the ground state of the Dirac one-electron atom placed in a weak 2L-pole magnetostatic field. The analysis is carried out within the framework of the first-order Rayleigh-Schrödinger perturbation theory, with the use of the Sturmian expansion of the generalized Dirac-Coulomb Green function [Szmytkowski, J. Phys. B 30, 825 (1997);J. Phys. B 30, 2747(E)...
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<title>Atom guiding in single mode optical fiber capillary</title>
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Ground-State Entanglement Properties of Helium Atom in a Finite Spherical Cavity
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Theoretical interpretations of photoelectron spectra of platinum atom, its cation and anion
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EXAFS analysis of bismuth atom neighbourhood in reduced bismuth silicate glass
PublicationPraca zawiera wyniki strukturalnej analizy EXAFS niemodyfikowanego szkła bizmutowo-krzemianowego o składzie 0.4Bi2O3 0.6SiO2 oraz jego modyfikowanych w atmosferze gorącego wodoru form. Przedstawiono wpływ czasu redukcji na strukturę rozważanego szkła. Wyniki wskazują na silną tendencję do aglomeracji neutralnych atomów bizmutu w metaliczne nanostruktury.
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Closed-form expression for the magnetic shielding constant of the relativistic hydrogenlike atom in an arbitrary discrete energy eigenstate: Application of the Sturmian expansion of the generalized Dirac–Coulomb Green function
PublicationWe present analytical derivation of the closed-form expression for the dipole magnetic shielding constant of a Dirac one-electron atom being in an arbitrary discrete energy eigenstate. The external magnetic field, by which the atomic state is perturbed, is assumed to be weak, uniform, and time independent. With respect to the atomic nucleus we assume that it is pointlike, spinless, motionless, and of charge Ze. Calculations are...
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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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Double amino acid – A novel molecule enabling peptide interpenetrating structures
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Novel analogues of bradykinin conformationally restricted in the C-terminal part of the molecule
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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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Evidence for solid state electrochemical degradation within a small molecule OLED
PublicationAcridone derivative have been synthesised and used as OLED (Organic Light Emitting Diode) emitters which were found to be electroactive. Electrochemical investigations showed a side reaction takes place inside an active layer which diminished the overall device efficiency. By using a dopant and host active layer architecture, the formation of the by product was removed. The by-product was identified as a σ-dimer formed inside an...
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Low-energy positron collisions with water: elastic and rotationally inelastic scattering
PublicationDifferential, integral and momentum transfer cross sections for the vibrationally elastic and rotationally inelastic scattering of positrons from water at low collision energy (E ≤ 10 eV) are reported. Several models within the R-matrix method are used to compute the body-fixed T-matrices, while the scattering calculations are performed within the fixed-nuclei approximation corrected with the standard Born-closure formula. These...
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Static electric multipole susceptibilities of the relativistic hydrogenlike atom in the ground state: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublicationThe ground state of the Dirac one-electron atom, placed in a weak, static electric field of definite $2^{L}$ polarity, is studied within the framework of the first-order perturbation theory. The Sturmian expansion of the generalized Dirac-Coulomb Green function [R. Szmytkowski, J. Phys. B: At. Mol. Opt. Phys. 30, 825 (1997); erratum R. Szmytkowski, J. Phys. B: At. Mol. Opt. Phys. 30, 2747 (1997)] is used to derive closed-form analytical...
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Discovery of small-molecule regenerative drugs using a model of complex tissue injury in mice. Transcriptomic responses of neurodevelopmental genes during pharmacologically induced regeneration
PublicationDespite significant development in regenerative medicine, there is a deficit of effective therapies for wound healing and tissue regeneration. Research performed using animal wound models allows for a better understanding of this complex process, searching for compounds with pro-regenerative properties, and assessing their efficacy and safety. Unfortunately, the lack of adequate preclinical models proves to be an issue as no animal...
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Conformational stability of the full-atom hexameric model of the ClpB chaperone fromEscherichia coli
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