Dynamical (e,2e) studies of tetrahydrofurfuryl alcohol

Cross section data for electron scattering from DNA are important for modelling radiation damage in biological systems. Triply differential cross sections for the electron impact ionization of the highest occupied outer valence orbital of tetrahydrofurfuryl alcohol, which can be considered as an analogue to the deoxyribose backbone molecule in DNA, have been measured using the (e,2e) technique. The measurements have been performed with coplanar asymmetric kinematics at an incident electron energy of 250 eV, an ejected electron energy of 20 eV, and at scattered electron angles of -5°, -10°, and -15°. Experimental results are compared with corresponding theoretical calculations performed using the molecular 3-body distorted wave model. Some important differences are observed between the experiment and calculations.     

Low energy (e,2e) studies from CH4: results from symmetric coplanar experiments and molecular three-body distorted wave theory

Low energy experimental and theoretical triply differential cross sections are presented for electron impact ionization of methane (CH(4)) for both the highest occupied molecular orbital (HOMO) and next highest occupied molecular orbital (NHOMO). The HOMO is a predominantly p-type orbital which is labeled 1t(2) and the NHOMO is predominantly s-type labeled 2a(1). Coplanar symmetric (symmetric both in final state electron energies and observation angles) are presented for final state electron energies ranging from 2.5 to 20 eV. The theoretical M3DW (molecular three-body distorted wave) results are in surprisingly good agreement with experiment for the HOMO state and less satisfactory agreement for the NHOMO state. The molecular NHOMO results are also compared with the ionization of the 2s shell of neon which is the isoelectronic atom.     

Differential and total (e,2e) cross sections of simple polyatomic molecules

In this paper, we present a theoretical approach to calculate differential and total ionization cross sections of polyatomic molecules by fast electron impact. More exactly, we have studied the ionization of ammonia (NH(3)) and methane (CH(4)) molecules, and previous results concerning the H(2)O molecule ionization are reported for comparison. The calculations are performed in the distorted wave Born approximation without exchange by employing the independent electron model. The molecular target wave functions are described by linear combinations of atomic orbitals. To describe the interaction between the inactive target electrons and the slow ejected electron, we have introduced a distortion via an effective potential calculated for each molecular orbital. The present theoretical calculations agree well with a large set of existing experimental data in terms of multiple differential and total cross sections.     

Distorted-wave Born approximation calculations of (e, 2e) reactions

The distorted-wave Born approximation (DW-BA) is discussed and samples of calculations are presented for ionization of the 2p inner shell of Ar, the 5p, 5s and 4d shells of Xe, and for ionization of He in asymmetric perpendicular plane geometry. Agreement with measurements of inner shell ionization of Ar is excellent. It is pointed out that triple differential cross sections for ionization of heavy atoms can exhibit much structure, which presents a challenge to both theory and experiment. Particular cases of 5s and 4d ionization of Xe are given as examples of situations worthy of experimental investigation. Comparison is made with very recent measurements of ionization of He in asymmetric perpendicular plane geometry. In agreement with experiment, DWBA shows at all incident energies a single main peak at φ=180°, where φ is the angle between the outgoing electrons. It is demonstrated that at high energies this peak arises from a double collison mechanism. This contrasts with energy-sharing ionization into the perpendicular plane where the double collision mechanism, dominant at high energies, gives a peak at φ=90°, and where with reducing energy this peak is replaced by one at φ=180° coming from the single collision mechanism. Suggestions are made for further experiments.     

Low energy (e,2e) measurements of CH4 and neon in the perpendicular plane

Low energy experimental and theoretical triple differential cross sections for the highest occupied molecular orbital of methane (1t(2)) and for the 2p atomic orbital of neon are presented and compared. These targets are iso-electronic, each containing 10 electrons and the chosen orbital within each target has p-electron character. Observation of the differences and similarities of the cross sections for these two species hence gives insight into the different scattering mechanisms occurring for atomic and molecular targets. The experiments used perpendicular, symmetric kinematics with outgoing electron energies between 1.5 eV and 30 eV for CH(4) and 2.5 eV and 25 eV for neon. The experimental data from these targets are compared with theoretical predictions using a distorted-wave Born approximation. Reasonably good agreement is seen between the experiment and theory for neon while mixed results are observed for CH(4). This is most likely due to approximations of the target orientation made within the model.     

Electron correlation and charge density study of N2 and O2 by high energy electron scattering

The differential elastic scattering cross sections of N₂ and O₂ for 29 keV electrons have been measured. The experiment was performed using a Möllenstedt type energy analyzer to isolate the elastically scattered electrons. The difference between the measured results and calculations from molecular Hartree-Fock wave functions reveals the electron correlation in the molecules. Using the previously measured total scattering data, the inelastic scattering cross sections are derived. Several potential energies of the target are evaluated from the cross sections. Results at small angles are analyzed in terms of molecular moments and diamagnetic susceptibilities. The scattering behavior at small angles of the N₂ measurement agrees well with several ab initio calculations.     

Experimental and theoretical (e,2e) ionization cross sections for a hydrogen target at 75.3 eV incident energy in a coplanar asymmetric geometry

Very recently it was shown that the molecular three-body distorted wave (M3DW) approach gives good agreement with the shape of the experimental data for electron-impact ionization of H(2) in a coplanar symmetric geometry, providing the incident electrons have an energy of 35 eV or greater. One of the weaknesses of these studies was that only the shape of the cross section could be compared to experiment, since there was no absolute or relative normalization of the data. Here we report a joint experimental/theoretical study of electron-impact ionization of H(2) in a coplanar asymmetric geometry where the energy of the incident electron was fixed, and different pairs of final state electron energies were used. In this case, the experimental data can be normalized such that only one renormalization factor is required. It is shown that the M3DW is pretty good in agreement with experiment. However, a better treatment of polarization and exchange between the continuum and bound state electrons is required before quantitative agreement between experiment and theory is achieved.     

Faint features of the rotationalS 0(0) andS 0(1) transitions of H2

The complete collision induced absorption spectrum of H₂ - H₂ pairs at a temperature of 77 K, including the faint features due to bound and quasi-bound (H₂)₂ dimers, has been calculated from first principles and compared in detail with recently published laboratory measurements. An empirical anisotropic intermolecular potential energy surface (“F84”), and an ab initio induced dipole moment function due to Meyer were used in the calculations. The close coupled formalism was applied to determine the multiple-component scattering and bound-state wave functions. Comparisons between experiment and theory show very good general agreement: all the faint hydrogen dimer features that are observed are reproduced theoretically. The observed pressure broadening of sharper dimer features could also be partially accounted for in the calculations. The remaining disagreements between theory and experiment in the intensities and positions of the features are very useful for deriving the small modifications required to further improve the F 84 surface, especially in the region of the attractive potential well.     

Dynamical (e, 2e) studies using tetrahydrofuran as a DNA analog

Triple differential cross sections for the electron-impact ionization of the outer valence orbital of tetrahydrofuran have been measured using the (e, 2e) technique. The measurements have been performed with coplanar asymmetric kinematics, at an incident electron energy of 250 eV and at an ejected electron energy of 10 eV, over a range of momentum transfers. The experimental results are compared with theoretical calculations carried out using the molecular three-body distorted wave model. The results obtained are important for gaining an understanding of electron driven processes at a molecular level and for modeling energy deposition in living tissue.     

Measurements of circular polarization correlations following excitation of Ar and Kr by electron impact

We report measurements of the circular polarization correlation parameterP ₃ for the excitation of the 4s′[1/2] _j=1 state in Ar by 40 eV electrons and for the excitation of the Kr 5s[3/2] _J=1 state by 30 eV electrons at electron scattering angles up to 50°. The measured Ar data are compared to predictions of a distorted wave Born approximation (DWBA). The agreement is in general not very good with theory predictingP ₃ values considerably larger than the measured values in the regime of small scattering angles. In Kr, where the measured data are compared to theoretical predictions from a DWBA, a first-order many-body theory (FOMBT) and a relativistic distorted wave theory (RDW), the level of agreement between experiment and theory is somewhat better. The measuredP ₃ parameters in conjunction with the previously measured linear coherence parametersP ₁ undP ₂ under the same scattering conditions yield the total polarizationP _tot ⁺ which is a measure for the level of coherence in the excitation process. In both cases studied here, we found values of eliminateP _tot ⁺ that were consistent with a fully coherent excitation process.     

Examination of (e,2e) scattering models by comparison of momentum profiles of noble gases between experiment and theory

Momentum profiles have been measured for the two outermost atomic orbitals of noble gases, Ar, Kr and Xe, at incident electron energy of about 2 keV using a newly developed multichannel (e,2e) spectrometer. The experimental results exhibit significantly improved statistics compared with those achieved in previous studies while covering a wide range of momenta up to 3.6 a.u. The results are compared with theoretical calculations using four (e,2e) scattering models, the plane-wave impulse and Born approximations (PWIA and PWBA), and the distorted-wave impulse and Born approximations (DWIA and DWBA). The DWIA and DWBA scattering models have been found to satisfactorily reproduce the experimental momentum profiles in terms of both shape and intensity over the entire momentum range covered, indicating the importance of distorted wave effects for quantitatively describing (e,2e) reaction.     

In-plane and out-of-plane diffraction of H2 from Ru(001)

H(2) diffraction from the Ru(001) surface has been measured for incident energies E(i) = 78-150 meV and incident angles Θ(i) = 22.1-64.1°. In-plane and out-of-plane angular distributions were measured for incidence along [110] and [100] directions. Out-of-plane diffraction channels were found to be predominant for the explored experimental conditions regardless of the incidence direction. An analysis of diffraction intensities reveals that diffraction out of the scattering plane is enhanced for high incidence angles. Diffractive transitions with wavevector change in the surface plane and transversal to the incidence direction ΔK(⊥) were observed to be favored among the out-of-plane diffractive transitions. These features could be reproduced by model calculations of diffraction intensities performed using a three-dimensional soft potential. This suggests that a kinematic effect is responsible for the large out-of-plane intensities observed in experiment, more than any other features of the six-dimensional H(2)-surface interaction potential.     

Relativistic (e, 2e) collisions on atomic inner shells in symmetric geometry

We report here on an (e, 2e) experiment at relativistic electron energies (E ₀=300 keV and 500 keV) in coplanar symmetric geometry. Absolute triple differential cross section measurements forK-shell ionisation of gold, silver and copper are compared with a number of simple first order approximations. Appreciable discrepancies between theory and experiment are found, which reduce with decreasingZ and increasing primary energy. The theoretical calculations show that spin flip effects are important in symmetric geometry, in earlier works these had been neglected.     

Some experiments on γ-scattering between 122 and 145 keV at small angles

Differential cross section for scattering of 145.4 keV gamma rays by B, C, Al, Cu and Cd have been measured from 5–25°. For angles <10° it was not possible to separate Rayleigh and Compton scattering; therefore, the sum of the cross sections is given. Rayleigh cross sections have been measured for Pb at 122.1 and 136.5 keV at angles between 20° and 70°. The experimental results are compared with the form factor theory for Rayleigh scattering and the incoherent scattering factor theory for Compton scattering.     

Laser-assisted (e, 2e) collisions in helium

The influence of a strong laser field on the dynamics of fast (e, 2e) collisions in helium is analyzed in the asymmetric, coplanar geometry. The interaction of the laser field with the incident, scattered and ejected electrons is treated in a non-perturbative way, while the remaining interactions are treated by using first order perturbation theory. Detailed calculations are performed for an incident electron energyE _{k i}=600 eV, an ejected electron energyE _{k B}=5 eV and a scattering angle θ _A =4°. The influence of the laser parameters (photon energy, intensity and direction of polarization) on the angular distribution of the ejected electron is analyzed. We find that in general the triple differential cross sections are strongly dependent on the dressing of the projectile and the target by the laser field.     

Synthesis and Crystal Structure of Tris(N-p- methylphenyl-3-hydroxy- 2-ethyl-4-pyridinonato)iron(III)

1 INTRODUCTION A number of hydroxypyrones and hydroxypyridinones are being assessed or considered as orally effective chelators for treatment iron or aluminum overload[1,2]. Almost all present and potential applications involve the tris-ligand complexes of metal(III) cations, as for example in administration of iron(III) complexes for the treatment of anaemia[3], and the appropriate isotopes (e.g. 67Ga, 111In, 90Y) for radiotherapy or the isotopes of gadolinium for magnetic resonance …     

Synthesis and Crystal Structure of Tris(N-p- methylphenyl-3-hydroxy- 2-ethyl-4-pyridinonato)iron(III)①

The complex [Fe(C14H14NO2)3](2H2O has been prepared by reaction of N-p-methylphenyl-3-hydroxy-2-ethyl-4-pyridinone with FeCl3(6H2O. A single-crystal X-ray study shows that the iron atoms lie in a trigonally distorted octahedral environment coordinated to the hydroxy and ketone oxygen atoms of three ligands in the mer configuration Mr=773.57(C42H46N3O8Fe). The crystal is hexagonal with space group P1c; a=15.943(2), c=17.612(4)?, V=3877.0(12)?3, Z=4, Dc=1.325g/cm3, (=0.445mm－1, F(000)=1634, R=0.0446, wR= 0.1154 for 3085 reflections with I >2((I). The bond lengths from iron to oxygens are 1.980(1)? for the ketone oxygens and 2.071(1)? for the hydroxy oxygens. The molecule exhibits the expected propeller shape, and the angle of the trigonal twist is 48.37(. The dihedral angles are 0.5(2)° between chelate ring plane and pyridine ring plane and 71.31(7)° between pyridine ring plane and benzene ring plane. The solvent H2O(O(3) and O(4)) molecules are linked with O(2) and O(1) by hydrogen bonds with bond lengths 2.900(1) and 2.999(1), respectively.     

Differential cross sections for fine-structure inelastic collisions of K(42P) with Ar,Kr and N2

We report measurements of differential cross sections for fine-structure inelastic collisions of potassium (4²P_3/2-4²P_1/2 with Ar, Kr and N₂. The experiment uses crossed molecular beams and a method to detect scattering angles by the analysis of Doppler shifts in laser induced fluorescence. The experimental results for KAr are compared with calculations.