Georgio Tachiev

Breit-Pauli energy levels and transition rates for nitrogen-like and oxygen-like sequences

Breit-Pauli results for energy levels, lifetimes, and Lande gj factors have been determined for all levels up to 2p 2 3d of the nitrogen-like sequence (Z = 7-17) and 2p 3 3d of the oxygen-like sequence (Z = 8-20). Exceptions are some lower members of the sequence where the spectrum included only those levels below the second 2p 2 4s term in the case of N-like or 2p 3 4s in the case of O-like. The computed energy and E1, E2, Ml, M2 transition data between all levels, including convergence of the LS line strength for both length and velocity forms, may be viewed at a website. In this paper, critically evaluated transition data is presented for N I, O II, Mg VI, and Si VIII (N-like sequence) and O I, Ne III, Mg V, and Si VII (O-like) for E1 transitions including uncertainty estimates. The accuracy of energy levels is determined by comparison with experiment. Transition rates with uncertainties are compared with experiment and other theory.

An MCHF atomic-structure package for large-scale calculations

Abstract An MCHF atomic-structure package is presented based on dynamic memory allocation, sparse matrix methods, and a recently developed angular library. It is meant for large-scale calculations in a basis of orthogonal orbitals for groups of LS terms of arbitrary parity. For Breit–Pauli calculations, all operators—spin–orbit, spin–other orbit, spin–spin, and orbit–orbit—may be included. For transition probabilities the orbitals of the initial and final state need not be orthogonal. A bi-orthogonal transformation is used for the evaluation of matrix elements in such cases. In addition to transition rates of all types, isotope shifts and hyperfine constants can be computed as well as g J factors. New version summary Title of program: atsp 2K Version number: 1.00 Catalogue identifier: ADLY_v2_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADLY_v2_0 Program obtainable from: CPC Program Library, Queens University of Belfast, N. Ireland Computer: Pentium III 500 MHz Installations: Vanderbilt University, Nashville, TN 37235, USA Operating systems under which the present version has been tested: Red Hat 8 Programming language used in the present version: FORTRAN 90 Memory required to execute with typical data: 256 Mbytes words No. of bits in a word: 32 Supplementary material: User manuals for the program atsp 2k and for the Spin-Angular library are available No. of lines in distributed program, including test data, etc.: 209 992 No. of bytes in distributed package, including test data, etc.: 1 740 883 Distribution format: tar.gz CPC Program Library subprograms used: none Does the new version supersede the previous version?: Yes Nature of physical problem: This program determines energy levels and associated wave functions for states of atoms and ions in the MCHF ( LS ) or Breit–Pauli ( LSJ ) approximation. Given the wave function, various atomic properties can be computed such as electric (E k ) and magnetic (M k ) multipole radiative transition probabilities ( k max = 10 ) between LS or LSJ states, isotope shift constants, hyperfine parameters, and g J factors. Method of solution: The new version of the program closely follows the design and structure of the previous one [C. Froese Fischer, Comput. Phys. Comm. 128 (2000) 635], except that a simultaneous optimization scheme has been introduced. This program uses the angular methodology of [G. Gaigalas, Lithuanian J. Phys. 41 (2000) 39] and has been extended to include partially filled f -subshells in wavefunction expansions but assumes all orbitals are orthonormal. The bi-orthogonal transformation method is used to deal with the non-orthogonality of orbitals between initial and final states of an electromagnetic radiative transition. Reasons for new version: The previous version of the MCHF atomic structure package [C. Froese Fischer, Comput. Phys. Comm. 128 (2000) 635] was intended for small calculations, ideal for someone not familiar with the code, producing extensive print-out of intermediate results. The codes for the calculation of spin-angular coefficients were often not the most efficient and could only treat configurations with open f -subshells containing at most two electrons or an almost filled shell with one hole. The present version is designed for large-scale computation using algorithms for angular integration that have been shown to be faster, and include the case of arbitrarily filled f -shells. In addition, the MCHF program has been modified to include optimization on an energy functional that is a weighted average of energy functionals for expansions of wavefunctions for different LS terms or parity, thus facilitating Breit–Pauli calculations for complex atomic systems and for computing targets in collision calculations. Summary of revisions: Programs have been modified to take advantage of the newly developed angular library [G. Gaigalas, Lithuanian J. Phys. 41 (2000) 39], extended to arbitrarily filled f -shells. New programs have been developed for simultaneous optimization and for the efficient calculation of atomic spectra and transition rates for an iso-electronic sequence. All applications now take advantage of dynamic memory allocation and sparse matrix methods. Restrictions on the complexity of the problem: All orbitals in a wave function expansion are assumed to be orthonormal. Configuration states are restricted to at most eight (8) subshells in addition to the closed shells common to all configuration states. The maximum size is limited by the available memory and disk space. Typical running time: Included with the code are scripts for calculating E2 and M1 transitions between levels of 3 s 2 3 p 2 for Si and P + . This calculation has two stages: LS and LSJ . The calculation of the former required 21 minutes for the LS calculation and 36.5 minutes for the Breit–Pauli configuration interaction calculation that determines the mixing of the terms. Unusual features of the program: The programming style is essentially F77 with extensions for the POINTER data type and associated memory allocation. These have been available on workstations for more than a decade but their implementations are compiler dependent. The present serial code has been installed and tested extensively using both the Portland Group, pgf90, compiler and the IBM SP2, xlf90, compiler. The former is compatible also with the Intel Fortran90 compiler. The MPI codes are included for completeness though testing has not been as extensive. Additional comments: Parallel versions (MPI) of the following programs are included in the distribution. Use of these is optional but can speed up the angular integration processing. Serial Parallel nonh nonh_mpi mchf mchf_mpi bp_ang, bp_mat, bp_eiv bp_ang_mpi, bp_mat_ang, bp_eiv_mpi biotr_ang, biotr_tr biotr_ang_mpi, biotr_tr_mpi

Degradation of methylmercury and its effects on mercury distribution and cycling in the Florida Everglades.

Methylmercury (MeHg) is recognized as one of the major water quality concerns in the Florida Everglades. Degradation of MeHg in the water is thought to be one of the most important processes to the cycling of MeHg, but there is a lack of quantitative estimations of its effect on the distribution and cycling of MeHg in this ecosystem. Stable isotope (Me201Hg) addition method was implemented to investigate the degradation of MeHg in the Everglades. By combining these results with the field monitoring data, effects of photodegradation on MeHg distribution and its contribution to MeHg cycling were estimated. The results indicate that degradation of MeHg in Everglades water is mediated by sunlight and that UV-A and UV-B radiations are the principal driver. The spatial pattern of MeHg photodegradation potential (PPD) generally illustrated an increasing trend from north to south in the Everglades, which was opposite to the distribution of MeHg in water column. Correlation analysis shows that MeHg concentration in the water had a significant negative relation to PPD, suggesting that photodegradation could play an important role in controlling the distribution of MeHg in Everglades water. Furthermore, about 31.4% of MeHg input into the water body was removed by photodegradation, indicating its importance in the biogeochemical cycling of MeHg in the Everglades. This percent reduction is much lower than that reported for other ecosystems, which could be caused by the higher concentration of DOC in the Everglades. The relatively slower degradation of MeHg could be one of the main reasons for the high ratio of MeHg to total mercury (THg) in this ecosystem.

Breit-Pauli energy levels, lifetimes, and transition data: beryllium-like spectra

Breit-Pauli results for energy levels, lifetimes, and some transition data are reported for all levels of the 2s2, 2s2p, 2p2, 2s3s, 2s3p, and 2s3d configurations of the Be-like spectrum for 4 Z12. A simultaneous optimization scheme was applied so that a radial basis could be determined for a set of terms that mix in the Breit-Pauli approximation. Convergence of the LS line strength is used as a factor in estimating accuracy as well as the agreement of energy levels and their splitting between theory and experiment. The results are evaluated by comparison with other theoretical results and experiment for transition rates.

Fenton treatment of landfill leachate under different COD loading factors.

The application of Fenton treatment technology for treatment of landfill leachate greatly depends on the optimum Fenton operating conditions for a specific leachate. Determining optimum Fenton conditions requires multiple experiments using variable reaction parameters (pH, temperature, and H2O2 and Fe(2+) doses) and previous researches show a wide range of optimal operating conditions. In this study, the applicability of the dimensionless loading factor (LCOD), which is defined as the initial COD (COD0) of leachate with respect to available O2 for oxidation, was examined to derive optimum Fenton oxidant dose using reduced set of experiments. The Fenton experiments were conducted using leachates with three different COD0 concentrations, 1092, 546, and 273mgL(-1), LCOD in the range of 0.25-1.0, and H2O2/Fe(2+) 1.8 (w/w). The experimental data were analyzed to determine the correlation between the LCOD factor and selected feasibility parameters, amongst which were: (i) the COD removal kinetics, (ii) the total COD removal, (iii) the usability of H2O2 with respect to COD removal, (iv) leachate biodegradability, and (v) treatment cost incurred by chemical usage. The experimental COD removal with respect to the amount of O2 supplied by H2O2 was compared with respect to the optimum COD removal efficiency by the equation: η(FP(optimum)=0.733L(COD)-0.182 as developed by Singh and Tang (2013) and a LCOD of 0.75 was determined to be the optimum L(COD) for leachate treatment.

Estimation of the Major Source and Sink of Methylmercury in the Florida Everglades

Mercury methylation and/or demethylation have been observed in several compartments [soil (saturated soils covered by standing water), floc, periphyton, and water] of the Everglades, a wetland with mercury as one of the major water quality concerns. However, it is still unclear which compartment is the major source or sink due to the lack of estimation and comparison of the net methylmercury (MeHg) production or degradation in these compartments. The lack of this information has limited our understanding of Hg cycling in this ecosystem. This study adopted a double stable isotope ((199)Hg(2+) and Me(201)Hg) addition technique to determine the methylation/demethylation rate constants and the net MeHg production rates in each compartment. This study improved the previous models for estimating these parameters by (1) taking into account the difference between newly input and ambient mercury in methylation/demethylation efficiency and (2) correcting the contribution of photodemethylation to Me(199)Hg concentration when calculating methylation rates in water. The net MeHg production rate in each compartment was then estimated to identify the major sources and sinks of MeHg. The results indicate that these improvements in modeling are necessary, as a significant error would occur otherwise. Soil was identified to be the largest source of MeHg in the Everglades, while the floc and water column were identified as the major sinks. The role of periphyton varies, appearing to be a source in the northern Everglades and a sink in the southern Everglades. Soil could be the largest source for MeHg in the water column, while methylation in periphyton could also contribute significantly in the northern Everglades.

Modeling the impact of restoration efforts on phosphorus loading and transport through Everglades National Park, FL, USA.

Ecosystems of Florida Everglades are highly sensitive to phosphorus loading. Future restoration efforts, which focus on restoring Everglades water flows, may pose a threat to the health of these ecosystems. To determine the fate and transport of total phosphorus and evaluate proposed Everglades restoration, a water quality model has been developed using the hydrodynamic results from the M3ENP (Mike Marsh Model of Everglades National Park)--a physically-based hydrological numerical model which uses MIKE SHE/MIKE 11 software. Using advection-dispersion with reactive transport for the model, parameters were optimized and phosphorus loading in the overland water column was modeled with good accuracy (60%). The calibrated M3ENP-AD model was then modified to include future bridge construction and canal water level changes, which have shown to increase flows into ENP. These bridge additions increased total dissolved phosphorus (TP) load downstream in Shark Slough and decreased TP load in downstream Taylor Slough. However, there was a general decrease in TP concentration and TP mass per area over the entire model domain. The M3ENP-AD model has determined the mechanisms for TP transport and quantified the impacts of ENP restoration efforts on the spatial-temporal distribution of phosphorus transport. This tool can be used to guide future Everglades restoration decisions.

Analysis of Breit?Pauli Transition Probabilities for Lines in O?III

Accurate atomic data are essential for understanding the properties of both O III lines produced by the Bowen fluorescence mechanism and [O III] forbidden lines observed in numerous gaseous nebulae. Improved Breit-Pauli transition probabilities have been published for the carbon sequence. Included were revised data for O III. The present paper analyzes the accuracy of the data specifically for O III by comparison with other theory as well as some recent experiments and observations. For the electric dipole transition probabilities, good agreement is found for allowed Bowen fluorescence lines between predictions of intensity ratios with observed data. For forbidden transitions, the Breit-Pauli magnetic dipole transition operator requires corrections that often are neglected. Good agreement is found when these transition probabilities are computed with multiconfiguration Dirac-Hartree-Fock methods.

The Landé g-factor in atomic spectroscopy

The role of the Landé g-factor in atomic spectroscopy is explored through theoretical studies for Ne I and Ne II where some experimental values are available. Extended correlation studies in the Breit–Pauli approximation for spectrum calculations are analysed and compared with experiment and other theory. For Ne II, the multiconfiguration Dirac–Hartree–Fock method was also applied, but correlation was restricted only to the effect of core-polarization on the outer electron.

Developing Benthic Class Specific, Chlorophyll-a Retrieving Algorithms for Optically-Shallow Water Using SeaWiFS.

This study evaluated the ability to improve Sea-Viewing Wide Field-of-View Sensor (SeaWiFS) chl-a retrieval from optically shallow coastal waters by applying algorithms specific to the pixels’ benthic class. The form of the Ocean Color (OC) algorithm was assumed for this study. The operational atmospheric correction producing Level 2 SeaWiFS data was retained since the focus of this study was on establishing the benefit from the alternative specification of the bio-optical algorithm. Benthic class was determined through satellite image-based classification methods. Accuracy of the chl-a algorithms evaluated was determined through comparison with coincident in situ measurements of chl-a. The regionally-tuned models that were allowed to vary by benthic class produced more accurate estimates of chl-a than the single, unified regionally-tuned model. Mean absolute percent difference was approximately 70% for the regionally-tuned, benthic class-specific algorithms. Evaluation of the residuals indicated the potential for further improvement to chl-a estimation through finer characterization of benthic environments. Atmospheric correction procedures specialized to coastal environments were recognized as areas for future improvement as these procedures would improve both classification and algorithm tuning.