On the core electron binding energy of carbon and the effective charge of the carbon atom

From Mulliken population data based on ab initio calculations of a series of substituted aromatic compounds and from well-calibrated XPS data (core electron binding energies, E_b) an empirical relation between E_b(C1s) and the charge on the carbon atoms, q_c, has been found: E_b(C1s = 6.42q_c + 4.52q²_c + 285.8 (eV). It is also found that XPS data for other carbon-containing species, notably the cyanide ion, can be described by this relation.     

An ESCA investigation of some dithiooxalato complexes

A series of dithiooxalato complex ions have been investigated as their tetraphenyl-phosphonium and potassium salts. Core-electron binding energies (E_b) of S, C, and O were determined, as well as those of the metals. From the first-mentioned data, effective charge values (q) were estimated for the atoms of the ligands. For this purpose linear relations (E_b = k · q + E_bO) were used that had been previously derived within a scheme using C ls (phenyl) as the internal standard. From the data thus obtained the effective charge on the metal atoms could be estimated. The data is used to test if analogous linear relations also hold for the heavy elements; for example, we have found E_b(Pt) = 3.17 · q_pt + 71.1 eV.     

An ESCA investigation of some copper complexes

A series of copper complexes have been investigated by ESCA. All complexes were salts of the tetraphenylphosphonium ion. The binding energies of all the atoms in the complexes were determined. From the binding energies of the ligand atoms we estimated the effective charges on these atoms. For this purpose we used linear relations of the formE_b = kq + E_bO which had been established previously within our scheme of C 1s (phenyl) as internal standard. From the data thus obtained, the effective charge on the copper atom was estimated. A linear relation between binding energy and the effective charge on the copper atom was found, i.e.,E_b(Cu) = 1.52q_Cu + 932.2ESCA spectra were recorded for the complexes bis(1,3-diphenyl-1,3-propanediono) copper (II) and bis(3-phenyl-2,4-pentanediono) copper (II). By a combination of the XPS binding energies and IR intensities of the ν_CH vibrations of the phenyl groups in the complexes with empirical relations between these entities and the effective charges of the atoms and groups, a fairly complete mapping of the charge distributions of these complexes has been achieved.     

Mass spectrometry study of the kinetics of CdTe molecular-beam epitaxy: Part I. Cd, Te2, and CdTe

Surface processes in CdTe molecular-beam epitaxy were studied using in situ mass spectrometry. Modulated molecular Cd and Te₂ beams were used for measuring kinetic parameters. The experiments were performed at crystal temperatures of 600–730 K. The results were processed within a model in which condensation and evaporation occur through adsorption and desorption stages. The desorption rate was 2–10 s^?1 for Te₂ and more than 30 s^?1 for Cd. The CdTe evaporation activation energy and desorption energies were determined as E _ev = 1.1 eV, E _d (Cd) = 1.0 eV, and E _d (Te) = 0.6 eV. The adsorbate coverage was estimated as n(Cd) < 0.01 and n(Te) = 0.1–1 Te.     

Mass spectrometry study of the kinetics of CdTe molecular-beam epitaxy: Part II. Cd, Te2, Te, and CdTe

The results of an in situ mass-spectrometric study of surface processes occurring during CdTe molecular beam epitaxy are presented. The measurements of kinetic parameters are performed with modulated Cd and Te₂ molecular beams with an intensity of 0.1–5.0 ML/s at a crystal temperature of 550–730 K. The experimental results are treated using a model in which condensation and evaporation proceed through adsorption and desorption steps. The desorption rates are 2–15 and 150 s^?1 for Te₂ and Cd, respectively. The activation energy of CdTe “evaporation” is found to be 1.2 eV; the desorption energies are E _d(Cd) = 1.0 eV and E _d(Te₂) = 0.3 eV. The adsobate coverage with cadmium atoms and tellurium molecules is estimated to be n(Cd) < 0.01, n(Te₂) = 0.02–0.20, and n(Te) = 0.2–1.0.     

Charge exchange and excitation cross sections at collisions of alpha particles with be-like impurity oxygen ions in a plasma

The charge exchange and excitation cross sections at collisions of alphas with O⁴⁺(1s ²2s ²) impurity atoms in a hot plasma for striking energies E _c varying from 20 keV to 2 MeV are determined for the first time. The cross sections are calculated using the method of close-coupling equations with 13 singlet four-electron quasi-molecular states taken as a basis. The partial cross sections of charge transfer to the 1s, 2s, and 2p states of a He⁺ ion and for O⁴⁺(1s ²2s ²) → O⁴⁺(1s ²2lnl’) (n = 2, 3) electronic excitation of an oxygen ion are found. The maximal value of the charge exchange total cross section roughly equals 2.2 × 10^?16 cm² at E _c ≈ 0.7 MeV. The excitation total cross section has a maximum of ≈ 7.7 × 10^?16 cm² at E _c ≈ 80 keV for single-electron excitation and ≈6.5 × 10^?16 cm² at E _c ≈ 0.7 MeV for two-electron excitation.     

Scattering of slow neutrons by arsenic and selenium isotopes

Coherent neutron scattering lengths and free cross sections were measured for arsenic, for ordinary selenium and its isolated isotopes. By means of the Cristiansen filter technique the following scattering lengths for the bound atoms were obtained (in fm):b(As) =6.58(1) [b ₊=6.04(5) andb _?=7.47(8)],b(Se)=7.970(9),b(⁷⁶Se)=12.2(1),b(⁷⁷Se) =08.25(8),b(⁷⁸Se)=8.24(9),b(⁸⁰Se)=7.48(3) andb(⁸²Se)=6.34(8). Transmission measurements with neutrons of 1.26 eV and 5.19 eV resulted in an energy independent free scattering cross section for arsenic ofσ _{s, t}=5.40(3)b (in the eV-region). For ordinary selenium energy dependent free cross sections ofσ _{s, t}(1.26 eV)=7.9(1)b andσ _{s, t} (5.19 eV)=7.55(3)b were found. The results were compared with the resonance parameters of the nuclei and with different sets of potential scattering radii. Thus it could be concluded that there is no evidence for a bound state of the neutron-nucleus compound⁷⁵As+n but a clear evidence for strong bound levels of⁷⁶Se+n and⁷⁷Se+n.     

X-ray photoelectron spectroscopy of merocyanine dyes: Part IV. Correlation of O1s binding energy with atomic charge calculated by Smyth's method. Application to the merocyanine 540 dye

Smyth's equation for calculating the partial ionic character of bonds yields better results than Pauling's equation when the electronegativity difference between the bonded atoms exceeds unity. This equation is used to establish the following binding energy/partial charge correlation for the O1s line:O1s binding energy (eV) = 534.55 + 3.29 q. This relation is used to evaluate the conjugation of benzoxazolinic and carbonyl oxygen atoms in the MC 540 dye from the measured XPS binding energies. The partial charge on the carbonyl oxygen atoms is close to −1 and the weight of the ⁻O-C⩽ form can be evaluated to ca. 80%.     

Quark model relation for kaon charge radii

We derive the equation r²_E(K⁰)/r²_E(K⁺) = -(m²_s ? m²_n)/(2m²_s + m²_n) relating the kaon electric charge radii and the strange (m_s) and non-strange (m_n) quark masses in the nonrelativistic quark model, and suggest an inequality which we expect to hold in the presence of relativistic corrections. New data for these charge radii are presently being analysed by two experimental groups.     

Formation and diffusion of self-interstitial atoms in silicon crystals under hydrostatic pressure: Quantum-chemical simulation

A theoretical modeling of the formation of Frenkel pairs and the diffusion of a self-interstitial atom in silicon crystals at normal and high (hydrostatic) pressures has been performed using molecular dynamics, semiempirical quantum-chemical (NDDO-PM5, PM6), and ab initio (SIESTA) methods. It is shown that, in a silicon crystal, the most stable configuration of a self-interstitial atom in the neutral charge state (I ⁰) is the split configuration 〈110〉. The shifted tetrahedral configuration (T ₁) is stable in the singlet and triplet excited states, as well as in the charge state Z = +2. The split 〈110〉 interstitial configuration remains stable under hydrostatic pressure (P ≤ 80 kbar). The activation barriers for diffusion of self-interstitial atoms in silicon crystals are determined to be as follows: ΔE _a (Si)(〈110〉 → T ₁) = 0.59 eV, ΔE _a (Si)(T ₁ → T′₁) = 0.1 eV, and ΔE _a (Si)(T ₁ → 〈110〉) = 0.23 eV. The hydrostatic pressure (P ≤ 80 kbar) increases the activation barrier for diffusion of self-interstitial atoms in silicon crystals. The energies of the formation of a separate Frenkel pair, a self-interstitial atom, and a vacancy are determined. It is demonstrated that the hydrostatic pressure decreases the energy of the formation of Frenkel pairs.     

The far-infrared spectrum of tetrahydrothiophene: The bend/twist vibrations and associated barriers

The far-infrared spectrum of tetrahydrothiophene is reinvestigated with a resolution of 0.12 cm^?1 in the region of 50–350 cm^?1. In addition to the bend transitions (ν_b) below 120 cm^?1 reported previously, a number of sequences revealed by the improved resolution are observed for the first time and assigned to transitions of 2ν_b, of the twist (ν_t), and of difference combinations (ν_t - ν_b). Simple one-dimensional modeling of the twist sequence, which is derived from a self-consistent bend-twist energy level diagram, with a quadratic-quartic Hamiltonian suggests a barrier to planarity on the order of 4250 cm^?1. A two-dimensional potential function in the dimensionless coordinates is found to be V(q_b, q_t) = ?249.6q_b² + 4.48q_b⁴ ? 215.5q_t² + 2.73q_t⁴ + 7.00q_b²q_t².     

Conversion-electron-gamma and gamma-gamma directional angular correlations in 160Dy

Gamma-gamma and conversion-electron-gamma angular correlations in ¹⁶⁰Dy have been measured for the 298 keV–966 keV and 298 keV–879 keV cascades. Particle parameters of the 966 keV E2 transition were determined to be b₂(E2; e_K) = +1.23±0.08 and b₂(E2; e_{ΣL + ΣM) = +1.27±0.23}. The multipole mixing ratio for the 298 keV radiation was determined to be δ(M2/E1) = +0.04±0.01 and we have confirmed the value δ(E2/M1) = ?13±2 for the 879 keV. The E0–E2 mixture parameter for the 879 keV transition was determined as q_K = ?0.03±0.09 assuming penetration effects to be negligible.     

Negative Ions,Ozone, and Metastable Components in dc Oxygen Glow Discharge

In a dc glow discharge in oxygen, the concentrations of minor components of O₂(a¹Δ_g), O₂(b¹ Σ_g), O₃, O(¹D), as well as nagative ions and electrons have been measured. Balance equations have been derived which describe satisfactorily the stationary concentrations of these components as functions of gas pressure and discharge current. For the first time, the rate constants of important aeronomical reactions (a) O^? + O₂(a¹Δ_g) → O₃ + e, (b) O₂^? + O₂(a¹Δ_g) → 2O₂ + e and (c) e + O₃ → O₂^? +O have been measured as functions of gas temperature T and mean energies of ions E_i and electron E₆: K_a = (2.5 ± 0.5) · 10^?9 · (T/300)^{4 ± 0.4}· (E_i/0.04)^{?2.6 ± 0.4} cm³/s for T = 385?605 K and E_i = 0.10 ? 0.66 eV; K_b = (1.0 ± 0.3) · 10^?10 · (T/300)^{?2 ± 0.5} · (E_i/0.04)^{0.23 ± 0.05} cm³/s for T = 330?605 K and E_i = 0.09 + 1.5 eV; K_c for E_e = 0.8÷5 eV.     

High precision study of muon catalyzed fusion in D2 and HD gas

Muon catalyzed dd fusion in D₂ and HD gases in the temperature range from 28 to 350 K was investigated in a series of experiments based on a time-projection ionization chamber operating with pure hydrogen. All main observables in this reaction chain were measured with high absolute precision including the resonant and non-resonant ddμ formation rates, the rate for hyperfine transitions in dμ atoms, the branching ratio of the two charge symmetric fusion channels ³He + n and t + p and the muon sticking probability. The report presents the final analysis of the data together with a comprehensive comparison with calculations based on recent μCF theories. The energy of the loosely bound ddμ state with quantum numbers J = 1, ν = 1, which is central to the mechanism of resonant molecule formation, is extracted with precision ?₁₁(fit) = ?1.9651(7) eV. in impressive agreement with the latest theoretical results ?₁₁(theory) = ?1.9646 eV.     

Electrical charging of non-conductors in a photoelectron spectrometer; effect of X-ray source voltage

The electrical charging on samples of gadolinium trifluoride, sodium fluoride and fused silica, has been investigated as a function of the voltage in the X-ray source of a photoelectron spectrometer. The results can be expressed in the form,E_c = d + c(V – V₀) + a(1 - e^{?b(V – V₀)}) an equation which expresses the linear dependence of the intensity of the photoelectrons on X-ray intensity and the dependence of the low energy electrons as that corresponding to the equivalent electrical circuit consisting of an emf, a capacitor, and a resistor. With gadolinium trifluoride and sodium fluoride, both of which have a relatively high photoconversion, the electrical potential is positive for all voltages. With fused silica, which has a relatively low photoemission, the electrical potential is negative for the lower voltages. Relative to an assumed value of 83.8 eV for the binding energy for Au(4f_{$\text{7}\text{2}$}) of gold deposited on NaF and GdF₃, the charge corrected values for F(1s) and the Gd(4f_{$\text{sol7}\text{2}$}) orbital binding energies are determined to be 684.57 ± .07 and 10.1 eV, respectively.     

Higher order QCD corrections to an exclusive two-photon process

We calculate the next-to-leading order QCD corrections in the $\text{MS}$ scheme to the coefficient functions in an operator product expansion of the amplitude T(q², p²) for the process $\text{γ}{}^1\text{(q) + γ}{}^1\text{(p) →}\text{helicity-zero}$, flavour non-singlet meson in which ?q² is large and ?p² ? 0. For an asymptotic wave function the complete O(α_s) correction for a pseudoscalar meson is about 16% for p² = 0 and α_s = 0.3; most of this correction can be removed by using a modified evolution equation for the wave function, leaving a correction of about 7%. For large p² the complete O(α_s) correction for a pseudoscalar meson is about 10%. We discuss how our results can be combined with similar calculations for the pion form factor F_π(Q²) to give a prediction: F_π(Q²) = Aα_s(Q²)T_π²(q², 0)(1 + Bα_s) that is independent of the as yet unknown two-loop anomalous dimension matrix.     

Magnetic hyperfine interaction in muonic indium,osmium and mercury

The magnetic hyperfine interaction in several muonic atoms has been measured. The magnetic splittings of the 1s _1/2, 2s _1/2 and 2p _1/2 muon states in the 9/2⁺ ground state of¹¹⁵In, determined by measuring muonic X rays areΔE _mag(1s _1/2,¹¹⁵In 9/2⁺)=3580±70 eVΔE _mag(2s _1/2,¹¹⁵In 9/2⁺)=525±120 eVΔE _mag(2p _1/2,¹¹⁵In 9/2⁺)=850±180 eV. The magnetic splitting of nuclearγ rays in the presence of a muon in the 1s _1/2 state yields for the 1/2^? ground state in¹⁹⁹HgΔE _mag(1s _1/2,¹⁹⁹Hg 1/2^?)=468±115 eV and the following values for the first excited 2⁺ states in the nuclei^190,192Os and²⁰⁰Hg:ΔE _mag(1s _1/2,¹⁹⁰Os 2⁺)=665± ₄₀ ⁸⁰ eVΔE _mag(1s _1/2,¹⁹²Os 2⁺)=800±80 eVΔE _mag(1s _1/2,²⁰⁰Hg 2⁺)=655± ₇₅ ¹⁰⁵ eV. These data are compared with calculations using different nuclear models.     

Palladium atoms and its dimers adsorbed on graphene: First-principles study

In this work we have studied the stabilty, electronic and magnetic properties of Pd adatoms and dimers adsorbed on graphene system using first-principles calculations. The adsorption energies for Pd adatom and its dimer have been found to range from −0.986 to −1.135 eV and −0.165 to −1.101 eV, respectively, which signify stable configuration and future utilization of this system in catalysis. A shift but no separation of π and π^? bands at the Dirac point has been observed in case of Pd dimer adsorption in perpendicular configuration, which can be accounted for the breaking of symmetry of the graphene structure due to adsorption. 64-68% spin polarization P(E_F) and 1.944-1.990 μ_B magnetic moment have been observed for Pd dimers adsorbed on graphene in perpendicular configuration for different sites. The unequal values of partial density of states for 4d and 5s orbitals of Pd dimers at Fermi level have been found to be responsible for the generation of high spin polarization.     

Effect of the target density on the cross section of charge exchange between fast ions and atoms

When fast X^q+ X^{q^ + } ions collide with atomic or molecular targets, the total charge exchange cross section decreases with increasing target density. This is because the excitation levels of resulting X^{(q - 1)+} X^{(q - 1)^ + } ions are suppressed because of ionization by target atoms. The effect of target density on the total charge exchange cross section may amount to one order of magnitude or more depending on the charge and energy of an incident ion, as well as on the density and inner shell configuration of target atoms. Numerical calculations are performed for partial (in the principal quantum number n) cross sections σ(n) and total cross sections σ_tot=Σ_nσ(n) of charge exchange in the case of collisions of fast multiply charged ions having an energy E in the range 100 keV/u-10 MeV/u with gas or solid targets.     

Multistage radiation-stimulated changes in the microhardness of silicon single crystals exposed to low-intensity β irradiation

Radiation-stimulated and postradiation changes in the microhardness of silicon single crystals exposed to irradiation with a low-intensity flux of β particles (I = 9 × 10⁵ cm^?2 s^?1, W = 0.20 + 0.93 MeV) are studied. It is established that the inversion of the radiation-induced plastic effect occurs at a characteristic irradiation time τ_c = 75 min; i.e., irradiation of silicon single crystals for a time τ < τ_c leads to nonmonotonic reversible hardening, whereas nonmonotonic reversible softening is observed under irradiation for a time τ > τ_c. It is demonstrated that there exists a correlation between the nonmonotonic dependences of the microhardness and the concentration of electrically active defects at acceptor levels with energies E _c ? 0.11 eV, E _c ? 0.13 eV, and E _c ? 0.18 eV on the irradiation time.