Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “HfS”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Conceptual design of the LHCD system on CFETR

With the capability of saving flux consumption in the current ramp up phase, controlling the safety factor (q) profile, providing the required off-axis current drive (CD), a lower hybrid current drive (LHCD) system was eventually determined to be used on the China Fusion Engineering Test Reactor (CFETR). Here, in this paper, a 20 MW/4.6 GHz system composed of 40 units of 500 kW continuous wave (CW) klystron amplifier is preliminarily designed. The feasibility of the frequency choice of 4.6 GHz in the physical aspect is discussed. In order to minimize the transmission loss, a TE01 over-mode of circular waveguide will be used in the transmission system. Although previous calculations indicates that high field side (HFS) launcher location results in waves damping at inner region than low field side (LFS) launcher, which is favorable for plasma stability, HFS launcher will be extremely difficult in engineering due to the limited space. Calculations show that the tritium breeding ratio (TBR) will be decreased by ~ 1.5% with HFS launcher, while it will be decreased by ~ 0.22% only with LFS launcher. As a result, the LH power will be coupled to plasma from the top port at LFS. The designed passive active multi-junction (PAM) launcher is arranged in an array of 5 rows and 8 columns with the height of 1181 mm and the width of 794 mm. A shielding block with a thickness of 20 cm will be equipped around the feeding waveguides to protect the feeding waveguides and to prevent neutron leakage. A preliminary scheme of the remote maintenance for the LFS launcher is given. The modeling results shows that the density for optimum coupling is ~ 1.8 × 10 17 /m 3 , lower than the 4.6 GHz cut-off density n e_co = 2.6 × 10 17 /m 3 . Around this density, the power directivity (D p ) can be high as 71%.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Optimization of simulated high-field side lower hybrid current drive coupling using machine learning predictions of scrape-off layer density

Lower hybrid current drive (LHCD) is a potential source of non-inductive off-axis current drive (CD) for tokamaks. Although LHCD has been successfully deployed on a number of tokamaks, it is highly sensitive to the scrape-off layer (SOL) conditions local to the LHCD launcher. Large gaps between the launcher and plasma core, SOL turbulence, or edge density perturbations due to edge-localized modes can hamper CD or cause large reflected power. These coupling issues in part motivated the installation of an LHCD launcher on the high-field side (HFS) of DIII-D. On the HFS, the SOL is less turbulent and more controllable compared to the low-field side. This quiescence may result in more predictable edge conditions and thus a more predictable CD. Here, in this work, HFS SOL reflectometry measurements are predicted from global plasma parameters using machine learning models. The SOL predictions coupled with the full-wave simulation of the LHCD launcher allow for the prediction of reflected power, directivity, and arcing risk before the discharge. Launcher performance is then optimized using multi-objective Bayesian optimization, finding the shot parameters that result in an optimal SOL density that maximizes CD while minimizing the risk of arcing. The predictions and optimizations of LHCD performance are then accelerated using a surrogate model of the full-wave LHCD simulation.

Bayesian optimization↗
DOE OSTI2021

Scoping study of lower hybrid current drive for CFETR

The paper assesses the applicability of lower hybrid current drive (LHCD) for two potential operating scenarios for the China Fusion Engineering Test Reactor (CFETR): the “hybrid” scenario in which some of the plasma current is sustained by the Ohmic transformer, and the fully non-inductive “steady state” scenario. Here, the πScope workflow engine was used to set up a large number of ray tracing/Fokker-Planck simulations (> 10 4 ) with parametric scans in the antenna poloidal position and launched parallel refractive index (n || ) for both the hybrid and steady state scenarios. Modeling predicts efficient off-axis current drive (1.3 MA for 20 MW launched power) with a peak near ρ of 0.6-0.65 for waves launched from the high field side (HFS). Waves launched from the low field side (LFS) damp at larger radius (ρ > 0.73) with similar efficiency to HFS launch. Stability analysis of the CFETR scenarios favors current drive profiles peaked near the mid-radius, suggesting that HFS launch is preferable due to the current drive location. The effect of wave scattering from density blobs in the edge/scrape-off-layer region was assessed through rotation of the perpendicular wavenumber at the ray origin. Simulations show that this effect can be quite large both in efficiency and damping location, however by adjusting the launched n|| much of the unperturbed performance can be recovered.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Permanent magnets for ELM suppression in tokamaks: feasibility and operational compatibility

Permanent magnets can provide static magnetic fields without power supplies or feed lines, offering a simpler alternative to conventional electromagnets in tokamaks. This work examines permanent magnet arrays (PMAs) for edge localized mode (ELM) control in double-null (DN) configurations, where traditional RMP coils exhibit limited effectiveness. Linear plasma response calculations using IPEC assess high-field-side (HFS) permanent magnet placement, benchmarking performance against DIII-D low-field-side (LFS) internal coils (I-coils) while evaluating engineering constraints. Modeling results demonstrate that HFS permanent magnet configurations generate HFS plasma response amplitudes more than 5 times larger than conventional I-coil systems. While other resonant response metrics show comparable or reduced response relative to I-coils, the combination of conventional RMP systems and permanent magnets is expected to provide enhanced performance. Operational impact assessments of persistent magnetic fields, including sideband field effects and startup/ramp-up compatibility, reveal acceptable performance within established operational boundaries. This analysis establishes PMAs as a technically viable approach for DN ELM control with reductions in system complexity, motivating further experimental validation on existing tokamak facilities.

3D magnetic perturbation↗
DOE OSTI2021

Gasoline Compression Ignition on a Light-Duty Multi-Cylinder Engine Using a Wide Range of Fuel Reactivities and Heavy Fuel Stratification

Many research studies have focused on utilizing gasoline in modern compression ignition engines to reduce emissions and improve efficiency. Collectively, this combustion mode has become kn+own as gasoline compression ignition (GCI). One of the biggest challenges with GCI operation is maintaining control over the combustion process through the fuel injection strategy, such that the engine can be controlled on a cycle-by-cycle basis. Research studies have investigated a wide variety of GCI injection strategies (i.e., fuel stratification levels) to maintain control over the heat release rate while achieving low-temperature combustion (LTC). This work shows that at loads relevant to light-duty engines, partial fuel stratification (PFS) with gasoline provides very little controllability over the timing of combustion. On the contrary, heavy fuel stratification (HFS) provides very linear and pronounced control over the timing of combustion. However, the HFS strategy has challenges achieving LTC operation due to the air handling burdens associated with the high exhaust gas recirculation (EGR) rates that are required to reduce NOx emissions to near zero levels. In this work, a wide variety of gasoline fuel reactivities (octane numbers ranging from <40 to 87) were investigated to understand the engine performance and emissions of HFS-GCI operation on a multi-cylinder light-duty engine. Overall, the results indicate that over an EGR sweep at 4 bar brake mean effective pressure (BMEP), the gasoline fuels can achieve LTC operation with ultra-low NO x and soot emissions, while conventional diesel combustion (CDC) is unable to simultaneously achieve low NO x and soot. At 10 bar BMEP, all the gasoline fuels were compared to diesel, but using mixing controlled combustion and not LTC.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Gasoline Compression Ignition (GCI) on a Light-Duty Multi-Cylinder Engine Using a Wide Range of Fuel Reactivities and Heavy Fuel Stratification

Many research studies have focused on utilizing gasoline in modern compression ignition engines to reduce emissions and improve efficiency. Collectively, this combustion mode has become known as gasoline compression ignition (GCI). One of the biggest challenges with GCI operation is maintaining control over the combustion process through the fuel injection strategy, such that the engine can be controlled on a cycle-by-cycle basis. Research studies have investigated a wide variety of GCI injection strategies (i.e., fuel stratification levels) to maintain control over the heat release rate while achieving low temperature combustion (LTC). This work shows that at loads relevant to light-duty engines, partial fuel stratification (PFS) with gasoline provides very little controllability over the timing of combustion. On the contrary, heavy fuel stratification (HFS) provides very linear and pronounced control over the timing of combustion. However, the HFS strategy has challenges achieving LTC operation due to the air handling burdens associated with the high EGR rates that are required to reduce NOx emissions to near zero levels. In this work, a wide variety of gasoline fuel reactivities (octane numbers ranging from < 40 to 87) were investigated to understand the engine performance and emissions of HFS-GCI operation on a multi-cylinder light-duty engine. The results indicate that over an EGR sweep at 4 bar BMEP, the gasoline fuels can achieve LTC operation with ultra-low NOx and soot emissions, while conventional diesel combustion (CDC) is unable to simultaneously achieve low NOx and soot. At 10 bar BMEP, all the gasoline fuels were compared to diesel, but using mixing controlled combustion and not LTC.

Dempsey, Adam↗
DOE OSTI2021

Fuel Stratification Effects on Gasoline Compression Ignition with a Regular-Grade Gasoline on a Single-Cylinder Medium-Duty Diesel Engine at Low Load

Prior research studies have investigated a wide variety of gasoline compression ignition (GCI) injection strategies and the resulting fuel stratification levels to maintain control over the combustion phasing, duration, and heat release rate. Previous GCI research at the US Department of Energy’s Oak Ridge National Laboratory has shown that for a combustion mode with a low degree of fuel stratification, called “partial fuel stratification” (PFS), gasoline range fuels with anti-knock index values in the range of regular-grade gasoline (~87 anti-knock index or higher) provides very little controllability over the timing of combustion without significant boost pressures. On the contrary, heavy fuel stratification (HFS) provides control over combustion phasing but has challenges achieving low temperature combustion operation, which has the benefits of low NOX and soot emissions, because of the air handling burdens associated with the required high exhaust gas recirculation rates. Furthermore, this work investigates HFS and PFS combustion, efficiency, and emissions performance on a single-cylinder, medium-duty engine with a regular-grade gasoline (91 research octane number) at 1,200 rpm, 4.3 bar, and 3.0 nominal gross indicated mean effective pressure operating points with boost levels similar to those in a medium-duty diesel application. Authority of combustion phasing with main injection timing sweeps for HFS and second injection timing sweeps and fuel split sweeps for PFS are shown. In addition, this work is discussed in the context of previous findings with a light-duty diesel platform, and next steps and future direction for this work are presented.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS1980

New approach to hyperfine structure - Application to the Li ground state

Global identities for delta functions, given by Hiller, Sucher and Feinberg (HSF) are applied to the calculation of the hyperfine structure (HFS) of the ground state of Li. It is shown that use of the HSF identity together with configuration interaction type wavefunctions can yield values of the HFS constant f which are comparable in accuracy to that obtained by Larsson with a 100-term Hylleraas-type wavefunction. The implications of this result for HFS calculations for atoms with many electrons are discussed.

Bhatia, A. K.↗
DOE OSTI2022

Improvements to the High-Field-Side Transient CHI System on QUEST

Transient coaxial helicity injection (CHI) is a promising candidate for solenoid-free plasma current start-up in a low-aspect-ratio tokamak in support of developing fully non-inductive scenarios. The aim of the transient CHI research on QUEST is to develop a reactor-relevant CHI design. On QUEST, a CHI discharge is initiated by driving current along magnetic field lines that connect an electrically insulated electrode plate (which is referred to as a bias electrode) to a vessel component at the bottom region of the spherical tokamak. In the first application of CHI on QUEST, the electrically insulated electrode plate was biased with respect to the outer vessel in a configuration referred to as low-field-side (LFS) injection. To maintain a narrow injector flux footprint width throughout the discharge, QUEST is now developing a high-field-side (HFS) injection configuration, in which the electrically insulated electrode plate is biased with respect to the inner vessel components. Through the implementation of a CHI-dedicated gas injection system, studies in the HFS injection configuration have now demonstrated good magnetic flux evolution into the vacuum vessel. Toroidal currents up to 43 kA have been achieved, and the generated current has increased in proportion to the magnetic flux connecting the electrodes. Finally, these results which show agreement with the CHI-scaling suggest that much higher levels of toroidal current can be generated on QUEST in an optimized CHI system in which the magnetic flux connecting the CHI electrodes is further increased.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Absolute calibration of the Lyman-α measurement apparatus at DIII-D

The LLAMA (Lyman-Alpha Measurement Apparatus) diagnostic was recently installed on the DIII-D tokamak [Rosenthal et al., Rev. Sci. Instrum. (submitted) (2020)]. LLAMA is a pinhole camera system with a narrow band Bragg mirror, a bandpass interference filter, and an absolute extreme ultraviolet photodiode detector array, which measures the Ly-α brightness in the toroidal direction on the inboard, high field side (HFS) and outboard, low field side (LFS). This contribution presents a setup and a procedure for an absolute calibration near the Ly-α line at 121.6 nm. The LLAMA in-vacuum components are designed as a compact, transferable setup that can be mounted in an ex situ vacuum enclosure that is equipped with an absolutely calibrated Ly-α source. The spectral purity and stability of the Ly-α source are characterized using a vacuum ultraviolet spectrometer, while the Ly-α source brightness is measured by a NIST-calibrated photodiode. The non-uniform nature of the Ly-α source emission was overcome by performing a calibration procedure that scans the Ly-α source position and employs a numerical optimization to determine the emission pattern. Nominal and measured calibration factors are determined and compared, showing agreement within their uncertainties. A first conversion of the measured signal obtained from DIII-D indicates that the Ly-α brightness on the HFS and LFS is on the order of 1020 Ph sr-1 m-2 s-1. The established calibration setup and procedure will be regularly used to re-calibrate the LLAMA during DIII-D vents to monitor possible degradation of optical components and detectors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Charge exchange recombination spectroscopy measurements of DIII-D poloidal rotation with poloidal asymmetry in angular rotation

Sixteen new tangential views for the charge exchange recombination (CER) spectroscopy diagnostic at DIII-D were installed in 2019 on the high-field side (HFS) of the tokamak with the main goal being the measurement of main-ion (deuterium) poloidal rotation. Eight of the new views are connected to spectrometers, which view the main-ion spectrum, adding main-ion measurements where there were previously none, and another eight new views increased the spatial resolution of existing impurity (carbon) measurements on the HFS. When combined with the existing low-field side measurements, measurements at two locations on flux surfaces out to a normalized minor radius of ≈0.6 are possible. The new tangential views have been used to measure the deuterium poloidal rotation directly for the first time using the Poloidal Asymmetry in Angular Rotation (PAAR) method. Furthermore, these new measurements enable further testing of the validity of neoclassical poloidal rotation predictions. Separate measurements of the radial electric field can be made for an impurity ion and the main-ion by combining the PAAR measurements with additional CER measurements of toroidal rotation, temperature, and density. These independent measurements of the radial electric field agree reasonably well.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Study of turbulence-induced refraction of lower hybrid waves using synthetic scrape-off layer filaments

Here, turbulence-induced refraction effects to lower hybrid (LH) wave propagation and current drive are studied using synthetic scrape-off layer (SOL) blob/filament fields. A synthetic 3D, field-following, blob turbulence model is implemented in the ray-tracing/Fokker-Planck (RTFP) codes GENRAY/CQL3D. In Alcator C-Mod, the blob field is shown to significantly affect LH ray-trajectories, leading to increased on-axis damping and smoother current profiles. This effect depends on the average blob size and amplitude. In addition, the diffusion of ray-trajectories in phase-space caused by turbulence increases the robustness of the RTFP model. A modified $N_{||}$ launch spectrum, acting as a proxy for parametric decay instability (PDI) effects, is included in simulations with the blob model. A synergy between the modified launch spectrum and turbulence-induced refraction results in synthetic hard x-ray profiles that agree with experiment. Lastly, the blob model is used to predict the effect of SOL turbulence on DIII-D high-field side (HFS) LH launch. Assuming low turbulence amplitude in the HFS SOL (~5%), turbulence-induced refraction is predicted to have little effect on current drive efficiency.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Predictions of m/n = 2/1 neoclassical tearing mode stabilization via high field side lower hybrid current drive on the DIII-D tokamak

Neoclassical tearing modes (NTMs) are a class of resistive instabilities that arise in tokamaks at rational surfaces and form magnetic islands. These islands flatten the pressure gradient, reducing plasma performance and may lead to disruptions if they grow large enough. Driving current within the island can stabilize the NTM, which has been achieved with electron cyclotron current drive (ECCD) on multiple devices. An alternative to ECCD is lower hybrid current drive (LHCD), which offers the advantages of increased current drive efficiency and reduced system cost. LHCD has been viewed as poorly suited for NTM suppression due to the large spatial extent of the driven current when in the multi-pass absorption regime (as has been the case in all past LHCD experiments). However, the driven current is more localized when in the single pass absorption regime, as is predicted for the DIII-D high field side (HFS) LHCD experiment. This work evaluates the feasibility of NTM suppression with HFS LHCD on DIII-D by predicting the island growth rate for a set of representative DIII-D plasmas via the modified Rutherford equation with and without the application of LHCD. In these plasmas, NTM suppression is achieved at reasonable power levels, even with finite misalignment between LH current and the island. The effect of current condensation was included and found to be most significant at smaller island sizes, assuming an experimentally typical temperature perturbation amplitude of 10%.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Neutral leakage, power dissipation and pedestal fueling in open vs closed divertors

The effect of divertor closure on neutral leakage, power dissipation and pedestal fueling is explored using the SOLPS code for different densities including attached and detached divertor conditions for DIII-D open and closed divertors. Here, a metric for divertor closure in terms of the percentage of neutrals escaping the divertor is presented. At the detachment onset the population of neutrals escaping the divertor is 12% for the closed divertor and 35% for the open divertor. This results in a lower contribution of the convective term to the total heat flux and increased power losses in the closed divertor. The comparison between the two geometries reveals that for the same upstream density, the upstream temperature is 23% higher in the closed divertor. The physical mechanisms for detachment at lower upstream density in the closed divertor are also identified with the reduction of the convective term directly resulting in 40% decrease and the increased power losses contributing with a factor of 2. The baffling also lowers the neutral flux refueling the pedestal resulting in further reduction of the core density for achieving detachment. The results introduced here show that the divertor recycling is the primary fueling mechanism in DIII-D. It is shown that fueling occurring in the region between the X-point and the outer midplane is at least four times lower in the closed divertor due the baffling structure which enhances target neutral trapping and consequently reduced upstream leakage. Due to the openness of the inner leg to the common flux and HFS regions both open and closed divertor experience almost identical fueling at the HFS highlighting the need to also consider the inboard divertor for shape optimization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

The role of isotope mass on neutral fueling and density pedestal structure in the DIII-D tokamak

Abstract Experimental measurements on DIII-D of hydrogen neutral penetration lengths ( λ n 0 ) on the high field side (HFS) are longer by a factor of 2 than for deuterium consistent with the thermal velocity ratio for neutrals at the same temperature ( v t h H / v t h D = 2 ) . This ratio is constant for both low and high pedestal electron density. At low pedestal density ( n e ∼ 4 × 10 19 m − 3 ) , the neutral penetration length is greater than the density pedestal width for both isotopes, and the additional 40% increase of neutral penetration in hydrogen widens the pedestal by the same amount. As the density pedestal height increases ( n e ∼ 6 × 10 19 m − 3 ) , the neutral penetration lengths drop below the density pedestal widths for both isotopes, and the increased penetration of hydrogen has no increased effect on the pedestal width compared to deuterium. Extrapolating to future reactor-relevant high electron density pedestals, the isotope-mass change in neutral fueling on the HFS from the deepest neutral penetration of hydrogen, to the shortest neutral penetration of tritium will be negligible (0.2–0.4 cm) in comparison to estimates of the density pedestal width (6–8.5 cm).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Characterizing impurity sourcing and transport in the high temperature boundary of DIII-D wide pedestal QH-mode plasmas

Wide Pedestal QH-mode (WPQH) plasmas in the DIII-D tokamak show a sheath limited SOL, where electron density and temperature remain nearly constant along field lines from the midplane to the divertor. Consequently, parallel gradients are weak. The first Langmuir probe measurements in this regime point to a high sheath temperature with target electron temperature T e up to ~150 eV, leading to high carbon self-sputtering. Midplane carbon densities from SOLPS-ITER modeling of these plasmas in a double-null configuration fall far below experimental measurements unless full drifts are activated. In the drift-dependent SOLPS-ITER modeling, anomalous poloidally uniform, radially varying transport is adjusted to match measured radial electron temperature and density profiles in the pedestal and SOL region. The resulting carbon density (C6+) matches measured carbon densities just inside the separatrix. The C2+ density near the outer strike point is also consistent with spectroscopic imaging. With the ion B×∇B drift towards the X-point, carbon in the lower divertors is redistributed from the private flux region to the high field side (HFS) and pushed upstream in the SOL by poloidal E×B drifts. The B × ∇B drift dominates the radial flow of carbon as it moves upstream. Simulations with reversed toroidal field (ion B × ∇B drift away from the X-point) show a radically different behavior, where carbon accumulates on the low field side in lower divertors, and is pushed towards the HFS in the upper divertors, indicating a strong effect of particle drifts on impurity distribution. In double-null configurations which are usually used in WPQH plasmas, these drift effects tend to counterbalance, so that the carbon density and Z eff are reduced at the outer mid-plane only modestly, by around 7% in the modeling. Further predictive modeling indicates that the carbon density can be significantly reduced by an order of magnitude by implementing a single-null shape with reversed toroidal field.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Modelling the limiter ramp-up of WEST for addressing the future challenges of ITER

This paper presents a joint experimental and numerical investigation into the physics of long limited plasma ramp-up in tokamaks with tungsten (W) first walls, a critical phase for ITER operation. The comparison between the average plasma quantities simulated using the SolEdge-HDG code and the measurements taken during three successive WEST discharges after boronisation shows how challenging it is to predict this phase. While simulations reproduce the general trends at the midplane, with reasonable match in density profiles, they consistently underestimate core temperatures possibly due to too large perpendicular heat conductivity. On the contrary, at the high field side (HFS) limiter, simulations overestimate the measured quantities, and highlights the limitation of using Bohm boundary conditions at grazing magnetic angles. Experimental measurements reveal that the boron layer is rapidly eroded, on a timescale comparable to a single ITER discharge. The subsequent transition from a boron-coated to a tungsten wall increases recycling and significantly degrades the core plasma, reducing the electron temperature by nearly half due to W contamination, despite wall parameters remaining stable. Furthermore, comparisons with Langmuir probes, bolometry, reflectometry, and spectroscopy indicate that the experimental far scrape-Off layer (SOL) is significantly wider than simulated. This wide SOL implies that boron erosion extends along the entire HFS limiter rather than being confined to the contact point. This work highlights some characteristics of the plasma during this phase of the discharge and emphasizes the current modelling issues that need to be resolved in order to obtain reliable predictions concerning the ITER ramp-up.

ITER↗
NASA NTRS1976

Calculations of molecular ionization energies using a self-consistent-charge Hartree-Fock-Slater method

A numerical-variational method for performing self-consistent molecular calculations in the Hartree-Fock-Slater (HFS) model is presented. Molecular wavefunctions are expanded in terms of basis sets constructed from numerical HFS solutions of selected one-center atomlike problems. Binding energies and wavefunctions for the molecules are generated using a discrete variational method for a given molecular potential. In the self-consistent-charge (SCC) approximation to the complete self-consistent-field (SCF) method, results of a Mulliken population analysis of the molecular eigenfunctions are used in each iteration to produce 'atomic' occupation numbers. The simplest SCC potential is then obtained from overlapping spherical atomlike charge distributions. Molecular ionization energies are calculated using the transition-state procedure; results are given for CO, H2O, H2S, AlCl, InCl, and the Ni5O surface complex. Agreement between experimental and theoretical ionization energies for the free-molecule valence levels is generally within 1 eV. The simple SCC procedure gives a reasonably good approximation to the molecular potential, as shown by comparison with experiment, and with complete SCF calculations for CO, H2O, and H2S.

Rosen, A.↗