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At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Monocular Ranging for Small Unmanned Aerial Systems in the Far-Field

Recent proliferation of small Unmanned Aerial Systems (sUAS) applications requires onboard collision avoidance systems to mitigate the risk of collision with non-cooperative aircraft and manned aircraft, which may not see sUAS in time to perform an avoidance maneuver. An attractive avenue for onboard collision avoidance is the utilization of machine vision cameras due to their low size, weight and power (SWaP) requirements. In this paper, we characterize the range performance of a machine vision system developed in-house and mounted onto an sUAS. The technique was designed to estimate the performance of a sense-and-avoid system to ensure that the sensing components meet the well-clear requirements for the chosen platform and avoidance strategy. Experimental flight-test data was acquired from test-flights flown along multiple collision geometries for two intruders: a general Aviation (GA) aircraft and a fixed-wing sUAS. The ownship and both intruders were instrumented with inertial navigation systems (INS) recording position and attitude information. The range at first detection, 𝑹𝟎, was extracted from in-flight imagery of head-on collision course geometry synchronized with INS data from both aircraft and ground-truth values extracted from the raw imagery. This initial detection distance, 𝑹𝟎, scales with atmospheric attenuation. Therefore, under clear sky conditions, the derived 𝑹𝟎 value represents the upper bound on the detection range achievable by the test configuration of the detector. Results indicate that the maximum initial detection distance for a 4k resolution action camera fitted with a 41º Field of View (FOV) lens is 2.763 ± 0.037 km for a GA aircraft and 0.881 ± 0.061 km for a fixed-wing sUAS, respectively. The in results this study suggest that a vision-based detect and track system may be analyzed using the sensor characterization and contextualized within aircraft well-clear volumes.

Chester V. Dolph↗
NASA NTRSDate not supplied

Safe Space Conduct: NASA Best Practices Overview

While prevention of launch and on-orbit collisions has been an institutional concern of NASA for several decades (beginning with the Shuttle program), historically the paucity of spaceactors and deployed payloads made the conduct of such protection activities relatively straightforward. With the substantial increases in launched payloads over the last several years, collision avoidance operations have become substantially more complicated. At the same time, many operators are uncertain regarding what collision avoidance activities are appropriate to their missions. The lack of a space traffic management authority to articulate standards and guidelines for such conduct has only increased the confusion.In response to this situation, NASA has published a Spacecraft Conjunction Assessment and Collision Avoidance Handbook, which articulates and explains the launch and on-orbit collision avoidance best practices that the Agency has developed and is requiring of present and future NASA missions. Because the CA2 Handbook is a living document regularly updated to reflect best practices changes as the industry develops, feedback from both NASA missions and other users is continuously collected in order to issue CA2 Handbook updates.This talk will summarize and explain the collision avoidance best practices from the CA2Handbook, along with the key issues that drove the selection of those practices.

Conjunction Assessment↗
NASA NTRSDate not supplied

NASA Best Practices Overview

While prevention of launch and on-orbit collisions has been an institutional concern of NASA for several decades (beginning with the Shuttle program), historically the paucity of space actors and deployed payloads made the conduct of such protection activities relatively straightforward. With the substantial increases in launched payloads over the last several years, collision avoidance operations have become substantially more complicated. At the same time, many operators are uncertain regarding what collision avoidance activities are appropriate to their missions. The lack of a space traffic management authority to articulate standards and guidelines for such conduct has only increased the confusion. In response to this situation, NASA has published a Spacecraft Conjunction Assessment and Collision Avoidance Handbook, which articulates and explains the launch and on-orbit collision avoidance best practices that the Agency has developed and is requiring of present and future NASA missions. Because the CA2 Handbook is a living document regularly updated to reflect best practices changes as the industry develops, feedback from both NASA missions and other users is continuously collected in order to issue CA2 Handbook updates. This talk will summarize and explain the collision avoidance best practices from the CA2 Handbook, along with the key issues that drove the selection of those practices.

Conjunction Assessment↗
DOE OSTI2017

Potential Cost Implications of an Interim Storage Facility for Commercial SNF+ - 17132

The question of whether or not consolidated interim storage of commercial spent nuclear fuel (SNF) should be part of the federal waste management system as an intermediate step before permanent disposal has been debated for more than four decades. This paper summarizes an evaluation of the cost implications of incorporating a consolidated interim storage facility (ISF) into the waste management system (WMS). In this study, the order-of-magnitude estimates of total system costs were calculated and tabulated. The analyzed scenarios involve shipment of SNF from reactors in dual-purpose storage and transportation canisters (DPCs) currently being used by utilities for dry storage at reactor sites. A number of pertinent conclusions can be drawn from this evaluation, including: - Delay in repository availability increases total system costs. Any delay in opening a repository increases total system costs, regardless of whether the system has an ISF or not. This is due to the increased cost associated with an extended duration for storage, whether at multiple independent spent fuel storage installations (ISFSIs) or at an ISF, until waste can be disposed of.- There is a potential total system lifecycle cost avoidance in realistic scenarios with an ISF when compared to scenarios with no ISF. However, most of the cost avoidance occurs several decades after the ISF is opened. The total WMS cost differential over the long term is mainly attributed to the reduced operational costs of storing the fuel in a consolidated facility rather than at individual reactor sites. - Earlier establishment of an ISF allows for more avoidance of post-shutdown at-reactor storage costs for any repository opening date. An ISF allows earlier acceptance of fuel from reactors, which reduces at-reactor costs from a total system perspective. - Transportation costs have little impact on a WMS with or without an ISF. These impacts range from 3-11% of the total cost in all scenarios. Therefore, transporting the fuel twice does not appear to be a significant cost concern driver relative to other system costs. In conclusion, designing, licensing, and constructing an ISF will require a large near-term financial investment. However, reduced annual operating and maintenance costs for an integrated waste management system with an ISF, compared to a system without an ISF, could eventually result in system-wide (integrated) cost avoidance due to reductions in at-reactor storage costs in the long term. The largest cost avoidances would not occur for several decades, so assumptions about inflation, escalation, and discount rates will have a significant effect on potential economic impacts of an ISF. It should be noted that other benefits associated with the investment of an ISF-such as earlier removal of SNF from shutdown reactor sites, earlier prospects for site re-utilization, and additional overall integrated waste management system flexibility-were not addressed in this study. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Recent developments in catalyst-related PEM fuel cell durability

Cost and durability remain the two major barriers to the widespread commercialization of polymer electrolyte membrane fuel cell (PEMFC)-based power systems, especially for the most impactful but challenging fuel cell electric vehicle (FCEV) application. Commercial FCEVs are now on the road; however, their PEMFC systems do not meet the cost targets established by the U.S. Department of Energy, primarily due to the high platinum loading needed on the cathode to achieve the requisite performance and lifetime. Furthermore, while the activities of a number of commercial Pt-based alloy cathode catalysts exceed the beginning-of-life (BOL) targets, these activities, and the overall cathode performance, degrade via a variety of mechanisms described herein. Degradation is mitigated in current FCEVs by utilizing a cathode catalyst with a lower BOL activity (e.g., much lower transition metal alloy content and larger BOL nanoparticle size), necessitating higher catalyst loadings, and through the utilization of system controls that avoid conditions known to exacerbate degradation processes, such as limiting the fuel cell stack voltage range. The design and development of active and robust materials and eliminating the need for vehicle mitigation strategies would greatly simplify the operating system, allowing for greater transient operation, avoiding large hybridization, and curtailing of fuel cell power. Although system mitigation strategies have provided the near-term pathway for FCEV commercialization, material-specific solutions are required to further reduce costs and improve operability and efficiency. Future material developments should focus on stabilization of the electrode structure and minimization of the catalyst particle susceptibility to dissolution caused by oxide formation and reduction over PEMFC cathode-relevant operating potentials plus minimization of support corrosion. Ex situ accelerated stress tests have provided insight into the processes responsible for material and performance degradation and will continue to provide useful information on the relative stability of materials and benchmarks for robust and stable materials-based solutions not requiring system mitigation strategies to achieve adequate lifetime.

25 ENERGY STORAGE↗
DOE OSTI2014

A protocol for lifetime energy and environmental impact assessment of building insulation materials

This article describes a proposed protocol that is intended to provide a comprehensive list of factors to be considered in evaluating the direct and indirect environmental impacts of building insulation materials, as well as detailed descriptions of standardized calculation methodologies to determine those impacts. The energy and environmental impacts of insulation materials can generally be divided into two categories: (1) direct impact due to the embodied energy of the insulation materials and other factors and (2) indirect or environmental impacts avoided as a result of reduced building energy use due to addition of insulation. Standards and product category rules exist, which provide guidelines about the life cycle assessment (LCA) of materials, including building insulation products. However, critical reviews have suggested that these standards fail to provide complete guidance to LCA studies and suffer from ambiguities regarding the determination of the environmental impacts of building insulation and other products. The focus of the assessment protocol described here is to identify all factors that contribute to the total energy and environmental impacts of different building insulation products and, more importantly, provide standardized determination methods that will allow comparison of different insulation material types. Further, the intent is not to replace current LCA standards but to provide a well-defined, easy-to-use comparison method for insulation materials using existing LCA guidelines. - Highlights: • We proposed a protocol to evaluate the environmental impacts of insulation materials. • The protocol considers all life cycle stages of an insulation material. • Both the direct environmental impacts and the indirect impacts are defined. • Standardized calculation methods for the ‘avoided operational energy’ is defined. • Standardized calculation methods for the ‘avoided environmental impact’ is defined.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Environmental assessment of farm-scaled anaerobic co-digestion for bioenergy production

Highlights: • Anaerobic monodigestion and codigestion were compared. • The environmental advantages of suitable waste management were proved. • The use of cereal crops as feedstock improves biogas yield. • Cultivation step implies the most important environmental hotspot. • Digestate management options were evaluated. - Abstract: The aim of this study was to assess the environmental profile of a bioenergy system based on a co-digestion plant using maize silage and pig slurry as substrates. All the processes involved in the production of bioenergy as well as the avoided processes accrued from the biogas production system were evaluated. The results evidenced the environmental importance of the cultivation step and the environmental credits associated to the avoided processes. In addition, this plant was compared with two different plants that digest both substrates separately. The results revealed the environmental benefits of the utilisation of pig slurry due to the absence of environmental burdens associated with its production as well as credits provided when avoiding its conventional management. The results also presented the environmental drawbacks of the utilisation of maize silage due to the environmental burdens related with its production. Accordingly, the anaerobic mono-digestion of maize silage achieved the worst results. The co-digestion of both substrates was ranked in an intermediate position. Additionally, three possible digestate management options were assessed. The results showed the beneficial effect of digestate application as an organic fertiliser, principally on account of environmental credits due to avoided mineral fertilisation. However, digestate application involves important acidifying and eutrophicating emissions.

09 BIOMASS FUELS↗
DOE OSTI2018

Life cycle environmental impacts of substituting food wastes for traditional anaerobic digestion feedstocks

Highlights: • Life Cycle Assessment of an industrial anaerobic digestion plant in Northern Ireland. • Demonstration of GHG savings for electricity production by the utilisation of biogas from AD. • Comparison of landfilling of food waste vs food waste utilisation for electricity production through AD. • Analysis based on a full-scale operational biogas/bioenergy facility, using primary data for both plant operation and feedstocks. • Inclusion of the avoided emissions from landfilling of food wastes and substitution of digestate for artificial fertilisers. - Abstract: In this study, life cycle assessment has been used to evaluate life cycle environmental impacts of substituting traditional anaerobic digestion (AD) feedstocks with food wastes. The results have demonstrated the avoided GHG emissions from substituting traditional AD feedstocks with food waste (avoided GHG-eq emissions of 163.33 CO{sub 2}-eq). Additionally, the analysis has included environmental benefits of avoided landfilling of food wastes and digestate use as a substitute for synthetic fertilisers. The analysis of the GHG mitigation benefits of resource management/circular economy policies, namely, the mandating of a ban on the landfilling of food wastes, has demonstrated the very substantial GHG emission reduction that can be achieved by these policy options – 2151.04 kg CO{sub 2} eq per MWh relative to UK Grid. In addition to the reduction in GHG emission, the utilization of food waste for AD instead of landfilling can manage the leakage of nutrients to water resources and eliminate eutrophication impacts which occur, typically as the result of field application. The results emphasise the benefits of using life-cycle thinking to underpin policy development and the implications for this are discussed with a particular focus on the analysis of policy development across the climate, renewable energy, resource management and bioeconomy nexus and recommendations made for future research priorities.

09 BIOMASS FUELS↗
DOE OSTI2015

Impacts of the Minamata Conventionon on Mercury Emissions and Global Deposition from Coal-Fired Power Generation in Asia

We explore implications of the United Nations Minamata Convention on Mercury for emissions from Asian coal-fired power generation, and resulting changes to deposition worldwide by 2050. We use engineering analysis, document analysis, and interviews to construct plausible technology scenarios consistent with the Convention. We translate these scenarios into emissions projections for 2050, and use the GEOS-Chem model to calculate global mercury deposition. Where technology requirements in the Convention are flexibly defined, under a global energy and development scenario that relies heavily on coal, we project similar to 90 and 150 Mg.y(-1) of avoided power sector emissions for China and India, respectively, in 2050, compared to a scenario in which only current technologies are used. Benefits of this avoided emissions growth are primarily captured regionally, with projected changes in annual average gross deposition over China and India similar to 2 and 13 mu g.m(-2) lower, respectively, than the current technology case. Stricter, but technologically feasible, mercury control requirements in both countries could lead to a combined additional 170 Mg.y(-1) avoided emissions. Assuming only current technologies but a global transition away from coal avoids 6% and 36% more emissions than this strict technology scenario under heavy coal use for China and India, respectively.

ANTHROPOGENIC SOURCES↗
DOE OSTI2018

Current and Future United States Light-Duty Vehicle Pathways: Cradle-to-Grave Lifecycle Greenhouse Gas Emissions and Economic Assessment

This article presents a cradle-to-grave (C2G) assessment of greenhouse gas (GHG) emissions and costs for current (2015) and future (2025–2030) light-duty vehicles. The analysis addressed both fuel cycle and vehicle manufacturing cycle for the following vehicle types: gasoline and diesel internal combustion engine vehicles (ICEVs), flex fuel vehicles, compressed natural gas (CNG) vehicles, hybrid electric vehicles (HEVs), hydrogen fuel cell electric vehicles (FCEVs), battery electric vehicles (BEVs), and plug-in hybrid electric vehicles (PHEVs). Gasoline ICEVs using current technology have C2G emissions of ~450 gCO2e/mi (grams of carbon dioxide equivalents per mile), while C2G emissions from HEVs, PHEVs, H2 FCEVs, and BEVs range from 300–350 gCO2e/mi. Future vehicle efficiency gains are expected to reduce emissions to ~350 gCO2/mi for ICEVs and ~250 gCO2e/mi for HEVs, PHEVs, FCEVs and BEVs. Utilizing low-carbon fuel pathways yields GHG reductions more than double those achieved by vehicle efficiency gains alone. Levelized costs of driving (LCDs) are in the range $0.25–$1.00/mi depending on timeframe and vehicle-fuel technology. In all cases, vehicle cost represents the major (60–90%) contribution to LCDs. Currently, HEV and PHEV petroleum-fueled vehicles provide the most attractive cost in terms of avoided carbon emissions, although they offer lower potential GHG reductions The ranges of LCD and cost of avoided carbon are narrower for the future technology pathways, reflecting the expected economic competitiveness of these alternative vehicles and fuels.

Cradle-to-grave↗
DOE OSTI2021

Selective butene formation in direct ethanol-to-C3+-olefin valorization over Zn-Y/Beta and single-atom alloy composite catalysts using in situ generated hydrogen

The selective production of C3+ olefins from renewable feedstocks, especially via C1 and C2 platform chemicals, is a critical challenge for obtaining economically viable low-carbon middle distillate transportation fuels (i.e., jet and diesel). Here, we report a multifunctional catalyst system composed of Zn-Y/Beta and “single-atom” alloy (SAA) Pt-Cu/Al2O3 which selectively catalyzes ethanol-to-olefins (C3+, ETO) valorization in the absence of cofed hydrogen, forming butenes as the primary olefin products. Beta zeolites containing predominately isolated Zn and Y metal sites catalyze ethanol upgrading steps (588 K, 3.1 kPa ethanol, ambient pressure) regardless of cofed hydrogen partial pressure (0-98.3 kPa H2), forming butadiene as the primary product (60% selectivity at 87% conversion). The Zn-Y/Beta catalyst possesses site-isolated Zn and Y Lewis acid sites (at ~7 wt% Y) and Brønsted acidic Y sites, the latter of which has been previously uncharacterized. A secondary bed of SAA Pt-Cu/Al2O3 selectively hydrogenates butadiene to butene isomers at a consistent reaction temperature using hydrogen generated in situ from ethanol-to-butadiene (ETB) conversion. This unique hydrogenation reactivity at near-stoichiometric hydrogen and butadiene partial pressures is not observed over monometallic Pt or Cu catalysts, highlighting these operating conditions as a critical SAA catalyst application area for conjugated diene selective hydrogenation at high reaction temperatures (>573 K) and low H2/diene ratios (e.g., 1:1). Single-bed steady state selective hydrogenation rates, associated apparent hydrogen and butadiene reaction orders, and DFT calculations of the Horiuti-Polanyi reaction mechanisms indicate that the unique butadiene selective hydrogenation reactivity over SAA Pt-Cu/Al2O3 reflects lower hydrogen scission barriers relative to monometallic Cu surfaces and limited butene binding energies relative to monometallic Pt surfaces. DFT calculations further indicate the preferential desorption of butene isomers over SAA Pt-Cu(111) and Cu(111) surfaces while Pt(111) surface favors subsequent butene hydrogenation reactions to form butane over butene desorption events. Under operating conditions without of hydrogen cofeeding, this combination of Zn-Y/Beta and SAA Pt-Cu catalysts can selectively form butenes (65% butenes, 78% C3+ selectivity at 94% conversion) and avoid butane formation using only in situ generated hydrogen, avoiding costly hydrogen cofeeding requirements that hinder many renewable energy processes.

Cordon, Michael↗
DOE OSTI2019

Visualization of clustered protocadherin neuronal self-recognition complexes

Neurite self-recognition and avoidance are fundamental properties of all nervous systems. These processes facilitate dendritic arborization, prevent formation of autapses and allow free interaction among non-self neurons. Avoidance among self neurites is mediated by stochastic cell-surface expression of combinations of about 60 isoforms of α-, β- and γ-clustered protocadherin that provide mammalian neurons with single-cell identities. Avoidance is observed between neurons that express identical protocadherin repertoires, and single-isoform differences are sufficient to prevent self-recognition. Protocadherins form isoform-promiscuous cis dimers and isoform-specific homophilic trans dimers. Although these interactions have previously been characterized in isolation, structures of full-length protocadherin ectodomains have not been determined, and how these two interfaces engage in self-recognition between neuronal surfaces remains unknown. Here we determine the molecular arrangement of full-length clustered protocadherin ectodomains in single-isoform self-recognition complexes, using X-ray crystallography and cryo-electron tomography. We determine the crystal structure of the clustered protocadherin γB4 ectodomain, which reveals a zipper-like lattice that is formed by alternating cis and trans interactions. Using cryo-electron tomography, we show that clustered protocadherin γB6 ectodomains tethered to liposomes spontaneously assemble into linear arrays at membrane contact sites, in a configuration that is consistent with the assembly observed in the crystal structure. These linear assemblies pack against each other as parallel arrays to form larger two-dimensional structures between membranes. Furthermore, our results suggest that the formation of ordered linear assemblies by clustered protocadherins represents the initial self-recognition step in neuronal avoidance, and thus provide support for the isoform-mismatch chain-termination model of protocadherin-mediated self-recognition, which depends on these linear chains.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Decentralized modular hybrid supervisory control for the formation of unmanned helicopters

Abstract Formation control of Unmanned Aerial Vehicles (UAVs) requires them to tightly cooperate to reach and keep the formation, while avoiding collision. This paper proposes a novel decentralized hybrid supervisory control approach for the formation control of multiple UAVs. This is achieved by developing a symbolic motion planning technique to polarly partition the motion space resulting in a finite state discrete event model for the motion dynamics of each UAV. Then, a modular discrete supervisor is designed for different components of the formation mission including reaching the formation, keeping the formation, and collision avoidance. Further, for the collision avoidance mechanism, a novel top‐down decomposition‐based approach is developed to design local supervisors decentralizedly. It is formally proved that with the proposed top‐down decomposition‐based approach, the (locally) supervised UAVs, as a whole, can cooperatively satisfy the desired (global) collision avoidance specification. The proposed decentralized supervisory control algorithm is also verified through a hardware‐in‐the‐loop simulator for the formation control of unmanned helicopters.

Karimoddini, Ali↗
DOE OSTI2012

Cryogenic system design of 11 GEV/C super high momentum spectrometer superconducting magnets at Jefferson Lab

The design of the cryogenic system for the 11 GeV/c Super High Momentum Spectrometer (SHMS) is presented. A description of the cryogenic control reservoir and the cryogenic transfer line is given. Details of the cryogenic control reservoirs, cryogenic transfer lines, and pressure piping are summarized. Code compliance is ensured through following the requirements of the ASME Pressure Vessel Code and Pressure Piping Code. An elastic-plastic-analysis-based combined safety factor approach is proposed to meet the low stress requirement of ASME 2007 Section VIII, Division 2 so that Charpy V-notch (CVN) impact testing can be avoided through analysis. Material toughness requirements in ASME 2007 Section VIII, Division 2 are adopted as CVN impact testing rules of stainless steel 304 piping at 4.2 K and 77 K. A formula-based combined safety factor approach for pressure piping is also proposed to check whether the impact testing can be avoided due to low stress. Analysis and calculation have shown that no CVN impact testing of base metal and heat affected zones is required for the helium reservoir, nitrogen reservoir, and their relevant piping. Total heat loads to liquid helium and liquid nitrogen are studied also. The total heat load to LHe for SHMS is estimated to be 137 W, and the total load to LN2 is calculated to be 420 W.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Diagnostics for machine protection of DEMO

DEMO aims to (i) integrate, demonstrate and validate all relevant technology necessary to convert fusion energy to electrical energy and (ii) that the machine and its operations are economically and environmentally acceptable. To maintain the efficiency and availability of the machine, there are several physics and combined physics/technology issues as well as the engineering issues. Machine Protection (also known as Protection of Investment) addresses both the risks to plant (to avoid costly repair or replacement) and the risks to normal operating time (to avoid loss of productivity and the return on investment). The plasma-related Machine Protection issues involve measurement and control of plasma stability, plasma purity, and plasma-wall interactions. Machine Protection aims to avoid hitting catastrophic limits by using early warning alarm systems, and controlled termination or avoidance, involving coordinated actions of the magnets, gas and auxiliary heating or current-drive systems. This article outlines the key processes, some of which are used in present-day tokamaks and some of which are new specifically for DEMO (e.g. First wall and divertor power handling) and reveals the need to research and develop new science and technology for Machine Protections in DEMO's high radiation and thermal fields. This work was funded by the RCUK Energy Programme under grant EP/I501045 and the European Communities under the contract of Association between EURATOM and CCFE and conducted partly under EFDA PPPT (WP13-DAS04). The views and opinions expressed herein do not necessarily reflect those of the European Commission.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

The DQ and DQΦ electronic structure diabatization methods: Validation for general applications

We recently proposed the dipole-quadrupole (DQ) method for transforming adiabatic electronic states to diabatic states by using matrix elements of the dipole and quadrupole operators, and we applied the method to 3-state diabatizations of LiH and phenol. Here we extend the method to also include the electrostatic potential, and we call the resulting method the DQΦ method, which denotes the dipole–quadrupole–electrostatic-potential diabatization method. The electrostatic potential provides extra flexibility, and the goal of the present work is to test and illustrate the robustness of the methods for producing diabatic potential energy curves that tend to the adiabatic curves away from crossings and avoided crossings and are smooth in regions of crossings and avoided crossings. We illustrate the generality of the methods by an application to LiH with four states and by two-state diabatizations of HCl, (H{sub 2}){sub 2}, O{sub 3}, and the reaction Li + HF → LiF + H. We find that—if enough states are included—the DQ method does not have a significant dependence on the parameter weighting the quadrupole moment, and a geometry-independent value of 10 a{sub 0}{sup −2} is adequate in all cases tested. We also find that the addition of the electrostatic potential improves the diabatic potentials in some cases and provides an additional property useful for increasing the generality of the method for diabatization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗