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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
NASA NTRS2007

A Study into the Method of Precise Orbit Determination of a HEO Orbiter by GPS and Accelerometer

In the present day, orbit determination by Global Positioning System (GPS) is not unusual. Especially for low-cost small satellites, position determination by an on-board GPS receiver provides a cheap, reliable and precise method. However, the original purpose of GPS is for ground users, so the transmissions from all of the GPS satellites are directed toward the Earth s surface. Hence there are some restrictions for users above the GPS constellation to detect those signals. On the other hand, a desire for precise orbit determination for users in orbits higher than GPS constellation exists. For example, the next Japanese Very Long Baseline Interferometry (VLBI) mission "ASTRO-G" is trying to determine its orbit in an accuracy of a few centimeters at apogee. The use of GPS is essential for such ultra accurate orbit determination. This study aims to construct a method for precise orbit determination for such high orbit users, especially in High Elliptical Orbits (HEOs). There are several approaches for this objective. In this study, a hybrid method with GPS and an accelerometer is chosen. Basically, while the position cannot be determined by an on-board GPS receiver or other Range and Range Rate (RARR) method, all we can do to estimate the user satellite s position is to propagate the orbit along with the force model, which is not perfectly correct. However if it has an accelerometer (ACC), the coefficients of the air drag and the solar radiation pressure applied to the user satellite can be updated and then the propagation along with the "updated" force model can improve the fitting accuracy of the user satellite s orbit. In this study, it is assumed to use an accelerometer available in the present market. The effects by a bias error of an accelerometer will also be discussed in this paper.

Ikenaga, Toshinori↗
DOE OSTI2014

Architecture of Kepler's multi-transiting systems. II. New investigations with twice as many candidates

We report on the orbital architectures of Kepler systems having multiple-planet candidates identified in the analysis of data from the first six quarters of Kepler data and reported by Batalha et al. (2013). These data show 899 transiting planet candidates in 365 multiple-planet systems and provide a powerful means to study the statistical properties of planetary systems. Using a generic mass-radius relationship, we find that only two pairs of planets in these candidate systems (out of 761 pairs total) appear to be on Hill-unstable orbits, indicating ∼96% of the candidate planetary systems are correctly interpreted as true systems. We find that planet pairs show little statistical preference to be near mean-motion resonances. We identify an asymmetry in the distribution of period ratios near first-order resonances (e.g., 2:1, 3:2), with an excess of planet pairs lying wide of resonance and relatively few lying narrow of resonance. Finally, based upon the transit duration ratios of adjacent planets in each system, we find that the interior planet tends to have a smaller transit impact parameter than the exterior planet does. This finding suggests that the mode of the mutual inclinations of planetary orbital planes is in the range 1.°0-2.°2, for the packed systems of small planets probed by these observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Uranyl Carbonate Complexes in Aqueous Solution and Their Ligand NMR Chemical Shifts and 17 O Quadrupolar Relaxation Studied by ab Initio Molecular Dynamics

Dynamic structural effects, NMR ligand chemical shifts, and 17 O NMR quadrupolar relaxation rates are investigated in the series of complexes UO 2 2+ , UO 2 (CO 3 ) 3 4– , and (UO 2 ) 3 (CO 3 ) 6 6– . Car–Parrinello molecular dynamics (CPMD) is used to simulate the dynamics of the complexes in water. NMR properties are computed on clusters extracted from the CPMD trajectories. In the UO 2 2+ complex, coordination at the uranium center by water molecules causes a decrease of around 300 ppm for the uranyl 17 O chemical shift. The final value of this chemical shift is within 40 ppm of the experimental range. The UO 2 (CO 3 ) 3 4– and (UO 2 ) 3 (CO 3 ) 6 6– complexes show a solvent dependence of the terminal carbonate 17 O and 13 C chemical shifts that is less pronounced than that for the uranyl oxygen atom. Corrections to the chemical shift from hybrid functionals and spin–orbit coupling improve the accuracy of chemical shifts if the sensitivity of the uranyl chemical shift to the uranyl bond length (estimated at 140 ppm per 0.1 Å from trajectory data) is taken into consideration. The experimentally reported trend in the two unique 13 C chemical shifts is correctly reproduced for (UO 2 ) 3 (CO 3 ) 6 6– . NMR relaxation rate data support large 17 O peak widths, but remain below those noted in the experimental literature. Furthermore, comparison of relaxation data for solvent-including versus solvent-free models suggest that carbonate ligand motion overshadows explicit solvent effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Explicitly correlated coupled-cluster theory with Brueckner orbitals

Brueckner orbitals are the optimal orbitals for use in F12 explicitly correlated coupled-cluster (CC) treatments. A novel approach, Brueckner coupled-cluster doubles with perturbative triples BCCD(T){sub (F12*)} is presented that avoids the expensive re-evaluation of F12 integrals throughout the orbital optimisation and includes a newly derived basis set correction to the Brueckner reference energy. The generalisation of F12 theory to arbitrary non-Hartree–Fock references and to Fock operators that include scalar relativistic effects is also presented. The performance of the new Brueckner F12 method is assessed for a test set of 50 open- and closed-shell reactions and for the ionisation potentials and electron affinities (EAs) of the first-row transition metal atoms. Benchmark basis set limit coupled-cluster singles, doubles and perturbative triples (CCSD(T)) and BCCD(T) values are reported for all energies in the test sets. BCCD(T){sub (F12*)} performs systematically better than CCSD(T)(F12*) for electron affinities where orbital relaxation effects are significant.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2014

Development Status of Adjustable Grazing Incidence Optics for 0.5 Arcsecond X-Ray Imaging

We describe progress in the development of adjustable grazing incidence X-ray optics for 0.5 arcsec resolution cosmic X-ray imaging. To date, no optics technology is available to blend high resolution imaging like the Chandra X-ray Observatory, with square meter collecting area. Our approach to achieve these goals simultaneously is to directly deposit thin film piezoelectric actuators on the back surface of thin, lightweight Wolter-I or Wolter- Schwarschild mirror segments. The actuators are used to correct mirror figure errors due to fabrication, mounting and alignment, using calibration and a one-time figure adjustment on the ground. If necessary, it will also be possible to correct for residual gravity release and thermal effects on-orbit. In this paper we discuss our most recent results measuring influence functions of the piezoelectric actuators using a Shack-Hartmann wavefront sensor. We describe accelerated and real-time lifetime testing of the piezoelectric material, and we also discuss changes to, and recent results of, our simulations of mirror correction.

Reid, Paul B.↗
NASA NTRS2002

The Maneuver Planning Process for the Microwave Anisotropy Probe (MAP) Mission

The Microwave Anisotropy Probe (MAP) mission utilized a strategy combining highly eccentric phasing loops with a lunar gravity assist to provide a zero-cost insertion into a Lissajous orbit about the Sun-Earth/Moon L2 point. Maneuvers were executed at the phasing loop perigees to correct for launch vehicle errors and to target the lunar gravity assist so that a suitable orbit at L2 was achieved. This paper will discuss the maneuver planning process for designing, verifying, and executing MAP's maneuvers. This paper will also describe how commercial off-the-shelf (COTS) tools were used to execute these tasks and produce a command sequence ready for upload to the spacecraft. These COTS tools included Satellite Tool Kit, MATLAB, and Matrix-X.

Mesarch, Michael A.↗
NASA NTRS2009

Spacecraft Station-Keeping Trajectory and Mission Design Tools

Two tools were developed for designing station-keeping trajectories and estimating delta-v requirements for designing missions to a small body such as a comet or asteroid. This innovation uses NPOPT, a non-sparse, general-purpose sequential quadratic programming (SQP) optimizer and the Two-Level Differential Corrector (T-LDC) in LTool (Libration point mission design Tool) to design three kinds of station-keeping scripts: vertical hovering, horizontal hovering, and orbiting. The T-LDC is used to differentially correct several trajectory legs that join hovering points. In a vertical hovering, the maximum and minimum range points must be connected smoothly while maintaining the spacecrafts range from a small body, all within the law of gravity and the solar radiation pressure. The same is true for a horizontal hover. A PatchPoint is an LTool class that denotes a space-time event with some extra information for differential correction, including a set of constraints to be satisfied by T-LDC. Given a set of PatchPoints, each with its own constraint, the T-LDC differentially corrects the entire trajectory by connecting each trajectory leg joined by PatchPoints while satisfying all specified constraints at the same time. Vertical and horizontal hover both are needed to minimize delta-v spent for station keeping. A Python I/F to NPOPT has been written to be used from an LTool script. In vertical hovering, the spacecraft stays along the line joining the Sun and a small body. An instantaneous delta-v toward the anti- Sun direction is applied at the closest approach to the small body for station keeping. For example, the spacecraft hovers between the minimum range (2 km) point and the maximum range (2.5 km) point from the asteroid 1989ML. Horizontal hovering buys more time for a spacecraft to recover if, for any reason, a planned thrust fails, by returning almost to the initial position after some time later via a near elliptical orbit around the small body. The mapping or staging orbit may be similarly generated using T-LDC with a set of constraints. Some delta-v tables are generated for several different asteroid masses.

Chung, Min-Kun J.↗
DOE OSTI2020

Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT

Long range-corrected (LRC) or range-separated hybrid (RSH) functionals where the long-range (LR) limit of electronic interactions is set to the exact exchange have been shown to correct the tendency of traditional density functional theory (DFT) to underestimate the frontier orbital gap. Consequently, the use of such functionals in calculating electronic excited states using linear response based time-dependent DFT (TDDFT) has been successful in correcting the tendency for underestimating the energies of charge transfer states by DFT-based calculations. More recently formulations of functionals that attenuate the LR limit to address condensed-phase effects to polarize the electronic density have been reported. In particular screened RSH (SRSH) combined with polarizable continuum model (PCM) was benchmarked successfully in reproducing the fundamental gap and charge transfer state energies of molecular systems in the condensed phase. Here we use SRSH-PCM to address triplet excited states, and show its success in obtaining correspondence of the low-lying triplet states to the singlet–triplet gap in a similar way that the fundamental orbital gap corresponds to electron removal and addition energies. Importantly, the accuracy of the SRSH-PCM in calculating triplet excitations stands on the polarization consistent framework in addressing the scalar dielectric constant and without affecting the optimal tuning by triplet energies. Finally, the prospect of even further improving the SRSH-PCM accuracy in calculating triplet states can be achieved by optimal tuning on the basis of the spin multiplicity gap.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Self-interaction corrected density functional calculations of molecular Rydberg states

A method is presented for calculating the wave function and energy of Rydberg excited states of molecules. A good estimate of the Rydberg state orbital is obtained using ground state density functional theory including Perdew-Zunger self-interaction correction and an optimized effective potential. The total energy of the excited molecule is obtained using the Delta Self-Consistent Field method where an electron is removed from the highest occupied orbital and placed in the Rydberg orbital. Results are presented for the first few Rydberg states of NH{sub 3}, H{sub 2}O, H{sub 2}CO, C{sub 2}H{sub 4}, and N(CH{sub 3}){sub 3}. The mean absolute error in the energy of the 33 molecular Rydberg states presented here is 0.18 eV. The orbitals are represented on a real space grid, avoiding the dependence on diffuse atomic basis sets. As in standard density functional theory calculations, the computational effort scales as NM{sup 2} where N is the number of orbitals and M is the number of grid points included in the calculation. Due to the slow scaling of the computational effort with system size and the high level of parallelism in the real space grid approach, the method presented here makes it possible to estimate Rydberg electron binding energy in large molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations?

Herein, we examine the effect of removing self-interaction error (SIE) on the calculation of molecular polarizabilities in the local spin density (LSDA) and generalized gradient approximations (GGA). To this end, we utilize a database of 132 molecules taken from a recent benchmark study [Hait and Head-Gordon, Phys. Chem. Chem. Phys. , 2018, 20 , 19800] to assess the influence of SIE on polarizabilities by comparing results with accurate reference data. Our results confirm that the general overestimation of molecular polarizabilities by these density functional approximations can be attributed to SIE. However, removing SIE using the Perdew–Zunger self-interaction-correction (PZ-SIC) method, implemented using the Fermi–Löwdin Orbital SIC approach, leads to an underestimation of molecular polarizabilities, showing that PZ-SIC overcorrects when combined with LSDA or GGA. Application of a recently proposed locally scaled SIC [Zope, et al., J. Chem. Phys. , 2019, 151 , 214108] is found to provide more accurate polarizabilities. We attribute this to the ability of the local scaling scheme to selectively correct for SIE in the regions of space where the correction is needed most.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Calculations of H2O microwave line broadening in collisions with He atoms - Sensitivity to potential energy surfaces

Theoretical computations of broadening parameters are reported for three microwave lines of H2O in a bath of He atoms. The potential-energy surfaces employed are corrected for basis-set superposition error, and their reliability is checked by repeating the calculations with a different basis set for orbital expansion. The results are presented in extensive tables and discussed in detail. The corrections applied are shown to have a significant impact on the accuracy of the room-temperature broadenings determined: 8.9 sq A for the 22.2-GHz line, 11.8 sq A for the 183,3-GHz line, and 10.0 sq A for the 380.2-GHz line, in good agreement with published experimental data. The importance of collisional broadening for the atmospheric transmission of radiation and for remote-sensing applications is indicated.

Green, Sheldon↗
NASA NTRS1977

Halo orbit station keeping for International Sun-Earth Explorer-C /ISEE-C/

The ISEE-C spacecraft must be kept close to an unstable 'halo' orbit with a series of discrete orbital maneuvers set at intervals at least one month apart. A numerical algorithm has been developed to compute a velocity correction at any point on the trajectory which will minimize the distance between the satellite orbit and the nominal halo path. This algorithm is used to generate a number of station keeping histories with fixed time intervals between maneuvers to ascertain bounds on fuel cost, tightness of fit to nominal path and expected duration between thrust applications. The difference between a third order analytic representation of the halo orbit and a numerically improved nominal path as a reference orbit in the station keeping scheme is investigated as well as the distinction between a tight control and a loose control. A simulation of an operational approach to station keeping is also presented which shows that intermittant propulsive maneuvers can be used to control the spacecraft with very modest fuel expenditure.

Heuberger, H.↗
NASA NTRS2019

Validation of ICESat-2 ATLAS Bathymetry and Analysis of ATLAS’s Bathymetric Mapping Performance

NASA’s Ice, Cloud, and Land Elevation Satellite-2 (ICESat-2) was launched in September, 2018. The satellite carries a single instrument, ATLAS (Advanced Topographic Laser Altimeter System), a green wavelength, photon-counting lidar, enabling global measurement and monitoring of elevation with a primary focus on the cryosphere. Although bathymetric mapping was not one of the design goals for ATLAS, pre-launch work by our research team showed the potential to map bathymetry with ICESat-2, using data from MABEL (Multiple Altimeter Beam Experimental Lidar), NASA’s high-altitude airborne ATLAS emulator, and adapting the laser-radar equation for ATLAS specific parameters. However, many of the sensor variables were only approximations, which limited a full assessment of the bathymetric mapping capabilities of ICESat-2 during pre-launch studies. Following the successful launch, preliminary analyses of the geolocated photon returns have been conducted for a number of coastal sites, revealing several salient examples of seafloor detection in water depths of up to ~40 m. The geolocated seafloor photon returns cannot be taken as bathymetric measurements, however, since the algorithm used to generate them is not designed to account for the refraction that occurs at the air–water interface or the corresponding change in the speed of light in the water column. This paper presents the first early on-orbit validation of ICESat-2 bathymetry and quantification of the bathymetric mapping performance of ATLAS using data acquired over St. Thomas, U.S. Virgin Islands. A refraction correction, developed and tested in this work, is applied, after which the ICESat-2 bathymetry is compared against high-accuracy airborne topo-bathymetric lidar reference data collected by the U.S. Geological Survey (USGS) and the National Oceanic and Atmospheric Administration (NOAA). The results show agreement to within 0.43—0.60 m root mean square error (RMSE) over 1 m grid resolution for these early on-orbit data. Refraction-corrected bottom return photons are then inspected for four coastal locations around the globe in relation to Visible Infrared Imaging Radiometer Suite (VIIRS) K(d)(490) data to empirically determine the maximum depth mapping capability of ATLAS as a function of water clarity. It is demonstrated that ATLAS has a maximum depth mapping capability of nearly 1 Secchi in depth for water depths up to 38 m and K(d)(490) in the range of 0.05–0.12 per m. Collectively, these results indicate the great potential for bathymetric mapping with ICESat-2, offering a promising new tool to assist in filling the global void in nearshore bathymetry.

ICESat-2↗
NASA NTRSDate not supplied

Navigation Performance of the BioSentinel Deep Space CubeSat Mission

The BioSentinel mission was recently launched aboard the SLS launch vehicle (LV) as part of the Artemis- 1 campaign. The BioSentinel navigation team successfully tracked and guided the spacecraft through a lunar gravity assist to its destination Earth-trailing heliocentric orbit. This 6U CubeSat carries live yeast cells to analyze the effects of radiation at large distances from Earth, becoming the first biological payload in Deep Space. Prelaunch activities included mission design updates, orbit determination rehearsals and the development of a tracking schedule in coordination with the Artemis-1 payload office and the Deep Space Network (DSN). An important influence on the trajectories of Artemis I secondaries was the uncertainty associated with deployment from the Interim Cryogenic Propulsion System (ICPS), the upper stage of the SLS LV. The ICPS was rotating at a rate of 1 rpm; there was also an uncertainty in the spin axis attitude, which translated into an unknown clock angle of deployment. The variability in this angle and magnitude of deployment implied the existence of a non-negligible risk of a lunar impact, which was evaluated for various potential launch dates. We present the results of Monte Carlo analyses and compute the pertinent maneuvers to avoid it. In addition, we present a comparison with the actual deployment once the mission launched by reconstructing our trajectory with tracking data. On November 16th 2022 BioSentinel successfully deployed from ICPS and the navigation team started to receive 2-way Doppler and Sequential Ranging data from the DSN. We processed early data to try to obtain a first ephemeris using Initial Orbit Determination (IOD) methods such as the least squares. Soon after deployment, the spacecraft was tumbling and entered safe mode, creating a period where the tracking data were sparse. The mission team recovered the spacecraft and after four tracking passes, we solved for a first ephemeris that was sent to the DSN for better tracking of the spacecraft. After propagating this first ephemeris solution, we determined that we avoided impact with a margin of a few hundred km from the lunar surface. More tracking data over the next few days (from DSN as well as ESA antennas) allowed for a more refined orbit solution predicting a periselene altitude of 406 km and a lunar eclipse lasting 36.5 minutes. Therefore, BioSentinel operators aborted any correction maneuvers. This periselene altitude also gave us the necessary energy to achieve a heliocentric orbit. The next challenge was due to the necessary adjustments in our orbit determination method due to the large energy boost resulting from the lunar flyby. After a series of tracking passes we were able to get a nominal solution that resulted into a stable trajectory. This paper discusses in detail the navigation performance using the X-band IRIS transponder, as well as the challenges and lessons learned prior to and during this deep space, CubeSat mission.

Andres Dono Perez↗
NASA NTRS2016

Analysis of One-Way Laser Ranging Data to LRO, Time Transfer and Clock Characterization

We processed and analyzed one-way laser ranging data from International Laser Ranging Service ground stations to NASA's Lunar Reconnaissance Orbiter (LRO), obtained from June 13, 2009 until September 30, 2014. We pair and analyze the one-way range observables from station laser fire and spacecraft laser arrival times by using nominal LRO orbit models based on the GRAIL gravity field. We apply corrections for instrument range walk, as well as for atmospheric and relativistic effects. In total we derived a tracking data volume of approximately 3000 hours featuring 64 million Full Rate and 1.5 million Normal Point observations. From a statistical analysis of the dataset we evaluate the experiment and the ground station performance. We observe a laser ranging measurement precision of 12.3 centimeters in case of the Full Rate data which surpasses the LOLA (Lunar Orbiting Laser Altimeter) timestamp precision of 15 centimeters. The averaging to Normal Point data further reduces the measurement precision to 5.6 centimeters. We characterized the LRO clock with fits throughout the mission time and estimated the rate to 6.9 times10 (sup -8), the aging to 1.6 times 10 (sup -12) per day and the change of aging to 2.3 times 10 (sup -14) per day squared over all mission phases. The fits also provide referencing of onboard time to the TDB (Barycentric Dynamical Time) time scale at a precision of 166 nanoseconds over two and 256 nanoseconds over all mission phases, representing ground to space time transfer. Furthermore we measure ground station clock differences from the fits as well as from simultaneous passes which we use for ground to ground time transfer from common view observations. We observed relative offsets ranging from 33 to 560 nanoseconds and relative rates ranging from 2 times 10 (sup -13) to 6 times 10 (sup -12) between the ground station clocks during selected mission phases. We study the results from the different methods and discuss their applicability for time transfer.

Bauer, S.↗
NASA NTRS1991

Ionospheric refraction effects on TOPEX orbit determination accuracy using the Tracking and Data Relay Satellite System (TDRSS)

This investigation concerns the effects on Ocean Topography Experiment (TOPEX) spacecraft operational orbit determination of ionospheric refraction error affecting tracking measurements from the Tracking and Data Relay Satellite System (TDRSS). Although tracking error from this source is mitigated by the high frequencies (K-band) used for the space-to-ground links and by the high altitudes for the space-to-space links, these effects are of concern for the relatively high-altitude (1334 kilometers) TOPEX mission. This concern is due to the accuracy required for operational orbit-determination by the Goddard Space Flight Center (GSFC) and to the expectation that solar activity will still be relatively high at TOPEX launch in mid-1992. The ionospheric refraction error on S-band space-to-space links was calculated by a prototype observation-correction algorithm using the Bent model of ionosphere electron densities implemented in the context of the Goddard Trajectory Determination System (GTDS). Orbit determination error was evaluated by comparing parallel TOPEX orbit solutions, applying and omitting the correction, using the same simulated TDRSS tracking observations. The tracking scenarios simulated those planned for the observation phase of the TOPEX mission, with a preponderance of one-way return-link Doppler measurements. The results of the analysis showed most TOPEX operational accuracy requirements to be little affected by space-to-space ionospheric error. The determination of along-track velocity changes after ground-track adjustment maneuvers, however, is significantly affected when compared with the stringent 0.1-millimeter-per-second accuracy requirements, assuming uncoupled premaneuver and postmaneuver orbit determination. Space-to-space ionospheric refraction on the 24-hour postmaneuver arc alone causes 0.2 millimeter-per-second errors in along-track delta-v determination using uncoupled solutions. Coupling the premaneuver and postmaneuver solutions, however, appears likely to reduce this figure substantially. Plans and recommendations for response to these findings are presented.

Radomski, M. S.↗
NASA NTRSDate not supplied

Baseline Orbit Generation for Near Rectilinear Halo Orbits

A Near Rectilinear Halo Orbit (NRHO) with an eclipse-favorable phase serves as the current baseline orbit for the Gateway mission. The baseline provides a catalog of orbit maintenance targets and serves as a reference path for other types of trajectory analysis. In this investigation, an automated multiple-shooting differential corrections strategy is developed to generate many-revolution, long-duration, ballistic baseline orbits in a higher-fidelity ephemeris force model at the eclipse-avoidant phases and at other alternative phases. Additional geometric considerations for eclipse avoidance in the NRHO are presented and utilized within a long-lead orbit maintenance-based phase shift strategy.

Emily M. Zimovan-Spreen↗
DOE OSTI2013

Flexible nuclear screening approximation to the two-electron spin–orbit coupling based on ab initio parameterization

The derivation, implementation, and validation of a new approximation to the two-electron spin–orbit coupling (SOC) terms is reported. The approximation, referred to as flexible nuclear screening spin–orbit, is based on the effective one-electron spin–orbit operator and accounts for two-electron SOC effects by screening nuclear charges. A highly flexible scheme for the nuclear screening is developed, mainly using parameterization based on ab initio atomic SOC calculations. Tabulated screening parameters are provided for contracted and primitive Gaussian-type basis functions of the ANO-RCC basis set for elements from H to Cm. The strategy for their adaptation to any other Gaussian basis set is presented and validated. A model to correct for the effect of splitting of transition metal d orbitals on their SOC matrix elements is introduced. The method is applied to a representative set of molecules, and compared to exact treatment and other approximative approaches at the same level of relativistic theory. The calculated SOC matrix elements are in very good agreement with their “exact” values; deviation below 1% is observed on average. The presented approximation is considered to be generally applicable, simple to implement, highly efficient, and accurate.

74 ATOMIC AND MOLECULAR PHYSICS↗