Radiative rates, collision strengths and effective collision strengths for transitions in Mo XXXIV

Radiative rates for electric dipole (E I), electric quadrupole (E2), magnetic dipole (M1), and magnetic quadrupole (M2) transitions among the lowest 60 fine-structure levels of the (1s(2)) 2S(2)2p(5), 2s2p(6), and 2S(2)2p(4)3l configurations of F-like Mo XXXIV have been calculated using the fully relativistic GRASP code. Additionally, collision strengths for transitions among these levels have been computed over a wide energy range below 3200Ry, using the Dirac Atomic R-matrix Code. Resonances have been resolved in a fine energy mesh in order to calculate the effective collision strengths. Results for radiative rates and excitation rates are presented for all transitions, and for collision strengths for transitions from the lowest three levels to the higher lying levels. The accuracy of the present data is assessed to be similar to 20%.

Radiative rates for E1, E2, M1 and M2 transitions in Fe X

Energies of the 54 levels belonging to the (1s(2)2s(2)2p(6)) 3s(2)3p(5), 3s3p(6), 3s(2)3p(4)3d and 3s3p(5)3d configurations of Fe X have been calculated using the GRASP code of Dyall et al. (1989). Additionally, radiative rates, oscillator strengths, and line strengths are calculated for all electric dipole (E1), magnetic dipole (M1), electric quadrupole (E2), and magnetic quadrupole (M2) transitions among these levels. Comparisons are made with results available in the literature, and the accuracy of the data is assessed. Our energy levels are estimated to be accurate to better than 3%, whereas results for other parameters are probably accurate to better than 20%. Additionally, the agreement between measured and calculated lifetimes is better than 10%.

Radiative rates for transitions in Fe XVII

Energies of the lowest 157 levels belonging to the (1s(2)) 2s(2)2p(6), 2s(2)p(5)3l, 2s(2)2p(5)4l, 2s(2)2p(5)4l, 2s2p(5)5l, 2s2p(6)4l and 2s2p(6)5l configurations of Fe XVII have been calculated using the GRASP code of Dyall et al. (1989). Additionally, radiative rates, oscillator strengths, and line strengths are calculated for all electric dipole (E I), magnetic dipole (M I), electric quadrupole (E2), and magnetic quadrupole (M2) transitions among these levels. Comparisons are made with the results already available in the literature, and the accuracy of the data is assessed. Our energy levels are expected to be accurate to better than M whereas results for other parameters are probably accurate to better than 20%.

Energy levels and radiative rates for transitions in Ar XIII, Ar XIV and Ar XV

Energies for 524 levels of Ar XIII, 460 levels of Ar XIV and 156 levels of Ar XV have been calculated using the GRASP code of Dyall et al. (1989). Additionally, radiative rates, oscillator strengths, and line strengths are calculated for all electric dipole (E1), magnetic dipole (M1), electric quadrupole (E2), and magnetic quadrupole (M2) transitions among these levels. Comparisons are made with the limited results available in the literature, and the accuracy of the data is assessed. Our energy levels are estimated to be accurate to better than 1%, whereas results for other parameters are probably accurate to better than 20%. Additionally, the level lifetimes derived from our radiative rates are in excellent agreement with measured values.

Energy levels and transition probabilities for nitrogen-like Fe xx

Energies of the 700 lowest levels in Fe XX have been obtained using the multiconfiguration Dirac-Fock method. Configuration interaction method on the basis set of transformed radial orbitals with variable parameters taking into account relativistic corrections in the Breit-Pauli approximation was used to crosscheck our presented results. Transition probabilities, oscillator and line strengths are presented for electric dipole (E1), electric quadrupole (E2) and magnetic dipole (M1) transitions among these levels. The total radiative transition probabilities from each level are also provided. Results are compared with data compiled by NIST and with other theoretical work.

Relativistic allowed and forbidden transition probabilities for fluorine-like Fe XVIII

Energy levels and the corresponding transition probabilities for allowed and forbidden transitions among the levels of the ground configuration and first 23 excited configurations of fluorine-like Fe XVIII have been calculated using the multiconfigurational Dirac-Fock GRASP code. A total of 379 lowest bound levels of Fe XVIII is presented, and the energy levels are identified in spectroscopic notations. Transition probabilities, oscillator strengths and line strengths for electric dipole (E1), electric quadrupole (E2) and magnetic dipole (M1) transitions among these 379 levels are also presented. The calculated energy levels and transition probabilities are compared with experimental data.

Dirac-Fock energy levels and transition probabilities for oxygen-like Fe XIX

Multiconfigurational Dirac-Fock calculations are reported for 656 energy levels and the 214 840 electric dipole (E I), electric quadrupole (E2) and magnetic dipole (M1) transition probabilities in oxygen-like Fe xix. The spectroscopic notations as well as the total transition probabilities from each energy level are provided. Good agreement is found with data compiled by NIST.

Inner-shell photoexcitation of Fe XV and Fe XVI

The configuration-interaction method as implemented in the computer code CIV3 is used to determine energy levels, electric dipole radiative transition wavelengths, oscillator strengths and transition probabilities for inner-shell excitation of transitions in Fe XV and Fe XVI. Specifically, transitions are considered of the type 1s(2) 2s(2) 2p(6) 3s(2) -1s(2) 2s(2) 2p(5) 3l3l' 3l" (l, l' and l" = s,p or d) in FeXV and 1s(2) 2s(2) 2p(6) 3s- 1s(2) 2s(2) 2p(5) 3l3l' (l and l' = s,p or d) in FeXVI, using the relativistic Breit-Pauli approach. An assessment of the accuracy of the derived atomic data is performed.

Energy levels and radiative rates for Li-like Ar XVI and Fe XXIV

Energy levels for transitions among the lowest 24 fine- structure levels belonging to the 1s(2)nl(n greater than or equal to 5) configurations of Li-like Ar XVI and Fe XXIV have been calculated using the fully relativistic GRASP code. Oscillator strengths, radiative rates and line strengths have also been generated among these levels for the four types of transitions: electric dipole (E1), magnetic dipole (M1), electric quadrupole (E2) and magnetic quadrupole (M2). Comparisons are made for the electric dipole transitions with other available results, and the accuracy of the present data is assessed.

Restricted rotation dynamics and far-infrared spectra of liquid water governed by elastic interactions

A semi-phenomenological model describing wideband dielectric and far-infrared spectra of liquid water was proposed recently by the same authors [J. Mol. Struct. 606 (2002) 9], where a small dipole-moment component changing harmonically with time determines a weak absorption band (termed here the R-band) centred at the wavenumber v similar to 200 cm(-1). In the present work, a rough molecular theory of the R-band based on the concept of elastic interactions is given. Stretching and bending of hydrogen bonds cause restricted rotation (RR) of a polar water molecule in terms of a dimer comprising the H- bonded molecules. Analytical expression for the RR frequency nu(str) is derived as a function of the RR amplitude, geometrical parameters and force constants. The density g(nu(str)) of frequency distribution is shown to be centred in the R-band. The spectrum of the dipolar auto-correlation function calculated for this structural-dynamical model is found. A composite model comprising two intermolecular potentials is proposed, which yields for water a good description of the experimental wideband (from 0 to 1000 cm(- 1)) spectra of complex permittivity and of absorption coefficient. The presented interpretation of these spectra is based on a concept that water presents a two-component solution, with components differing by the types of molecular rotation. (C) 2003 Elsevier B.V. All rights reserved.

Simplified theory of wideband spectra of liquid H2O and D2O (from 0 to 1000 cm(-1)) due to reorienting polar and vibrating H-bonded water molecules

A semi-phenomenological molecular model is presented, which is capable of describing with the use of analytical formulae, the wideband dielectric(1) and far-infrared spectra of ordinary and heavy water. In the model the vector of a dipole moment is presented as a sum of two components. The absolute value of the first one is constant; the second one changes harmonically with time. The key aspect of this work is consideration of FIR spectra due to the second component. In the context of the modified hybrid model presented in the work, reorientation of the dipoles in the rectangular potential well is considered, as a result of which the librational (near 700 cm (-1)) and translational (near 200 cm (-1)) absorption bands and the microwave Debye relaxation spectrum arise. It is shown that the time-dependent part of a dipole moment contributes most to the translational band, the relevant mechanism is taken to be stretching vibration of the H-bonded molecules. Previous linear-response molecular models were unsuccessful in describing this band (in heavy water) in terms of the complex dielectric permittivity. The spatial and time scales characteristic of water are estimated. (C) 2002 Elsevier Science B.V. All rights reserved.

Experimental characterization of the nonlinear optical and magneto-optical properties of interfaces

An effective ellipsometric technique to determine parameters that characterize second-harmonic optical and magneto-optical effects in centrosymmetric media within the electric-dipole approximation is proposed and outlined in detail. The parameters, which are ratios of components of the nonlinear-surface-susceptibility tensors, are obtained from experimental data related to the state of polarization of the second-harmonic-generated radiation as a function of the angle between the plane of incidence and the polarization plane of the incident, linearly polarized, fundamental radiation. Experimental details of the technique are described. A corresponding theoretical model is given as an example for a single isotropic surface assuming polycrystalline samples. The surfaces of air-Au and air-Ni (in magnetized and demagnetized states) have been investigated ex situ in ambient air, and the results are presented. A nonlinear, least-squares-minimization fitting procedure between experimental data and theoretical formulas has been shown to yield realistic, unambiguous results for the ratios corresponding to each of the above materials. Independent methods for verifying the validity of the fitting parameters are also presented. The influence of temporal variations at the surfaces on the state of polarization (due to adsorption, contamination, or oxidation) is also illustrated for the demagnetized air-Ni surface. (C) 2005 Optical Society of America

Radiative rates and electron impact excitation rates for H-like Ar XVIII

Aims. In this paper we report on calculations for energy levels, radiative rates, collision strengths, and effective collision strengths for
transitions among the lowest 25 levels of the n ≤ 5 configurations of H-like Ar xviii.
Methods. The general-purpose relativistic atomic structure package (grasp) andDirac atomic R-matrix code (darc) are adopted for
the calculations.
Results. Radiative rates, oscillator strengths, and line strengths are reported for all electric dipole (E1), magnetic dipole (M1), electric
quadrupole (E2), and magnetic quadrupole (M2) transitions among the 25 levels. Furthermore, collision strengths and effective
collision strengths are listed for all 300 transitions among the above 25 levels over a wide energy (temperature) range up to 800 Ryd
(107.4 K).

Energy levels and radiative rates for transitions in B-like to F-like Kr ions (Kr XXXII-XXVIII)

Energy levels, radiative rates, oscillator strengths, line strengths, and lifetimes have been calculated for transitions in B-like to F-like Kr ions, Kr XXXIII-XXVIII. For the calculations, the fully relativistic GRASP code has been adopted, and results are reported for all electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1), and magnetic quadrupole (M2) transitions among the lowest 125, 236, 272, 226, and 113 levels of Kr XXXII, Kr XXXI, Kr XXX, Kr XXIX, and Kr XXVIII, respectively, belonging to the n

Energy levels and radiative rates for transitions in Mg-like iron, cobalt and nickel

Energy levels and radiative rates for electric dipole (E1) transitions among the lowest 141 levels of the (IS2 2s(2) 2P(6)) 3l(2) , 3l3l', and 3l4l configurations of Fe XV, Co XVI, and Ni XVII are calculated through the CIV3 code using extensive configuration-interact ion (CI) wavefunctions. The important relativistic effects are included through the Breit-Pauli approximation. In order to keep the calculated energy splittings close to the experimental values, we have made small adjustments to the diagonal elements of the Hamiltonian matrices. The energy levels, including their orderings, are in excellent agreement with the available experimental results for all three ions. However, experimental energies are only available for a few levels. Since mixing among some levels is found to be very strong, it becomes difficult to identify these uniquely. Additionally, some discrepancies with other theoretical work (particularly for Ni XVII) are very large. Therefore, in order to confirm the level ordering as well as to assess the accuracy of energy levels and radiative rates, we have performed two other independent calculations using the GRASP and FAC codes. These codes are fully relativistic, but the CI in the calculations is limited to the basic (minimum) configurations only. This enables us to assess the importance of including elaborate Cl for moderately charged ions. Additionally, we report results for electric quadrupole (E2), magnetic dipole (MI), and magnetic quadrupole (M2) transitions, and list lifetimes for all levels. Comparisons are made with other available experimental and theoretical results, and the accuracy of the present results is assessed. (c) 2007 Elsevier Inc. All rights reserved.