Organic Contaminant Analytical Methods of the National Status and Trends Program: 2000-2006

This document describes the analytical methods used to quantify core organic chemicals in tissue and sediment collected as part of NOAA’s National Status and Trends Program (NS&T) for the years 2000-2006. Organic contaminat analytical methods used during the early years of the program are described in NOAA Technical Memoranda NOS ORCA 71 and 130 (Lauenstein and Cantillo, 1993; Lauenstein and Cantillo, 1998) for the years 1984-1992 and 1993-1996, respectively. These reports are available from our website (http://www.ccma.nos.gov) The methods detailed in this document were utilized by the Mussel Watch Project and Bioeffects Project, which are both part of the NS&T program. The Mussel Watch Project has been monitoring contaminants in bivalves and sediments since 1986 and is the longest active national contaminant monitoring program operating in U.S. costal waters. Approximately 280 Mussel Watch sites are sampled on a biennial and decadal timescale for bivalve tissue and sediment respectively. Similarly, the Bioeffects Assessment Project began in 1986 to characterize estuaries and near coastal environs. Using the sediment quality triad approach that measures; (1) levels of contaminants in sediments, (2) incidence and severity of toxicity, and (3) benthic macrofaunal conmmunities, the Bioeffects Project describes the spatial extent of sediment toxicity. Contaminant assessment is a core function of both projects. These methods, while discussed here in the context of sediment and bivalve tissue, were also used with other matricies including: fish fillet, fish liver, nepheloid layer, and suspended particulate matter. The methods described herein are for the core organic contaminants monitored in the NS&T Program and include polycyclic aromatic hydrocarbons (PAHs), polychlorinated biphenyls (PCBs), butyltins, and organochlorines that have been analyzed consistently over the past 15-20 years. Organic contaminants such as dioxins, perfluoro compounds and polybrominated biphenyl ethers (PBDEs) were analyzed periodically in special studies of the NS&T Program and will be described in another document. All of the analytical techniques described in this document were used by B&B Laboratories, Inc, an affiliate of TDI-Brook International, Inc. in College Station, Texas under contract to NOAA. The NS&T Program uses a performance-based system approach to obtain the best possible data quality and comparability, and requires laboratories to demonstrate precision, accuracy, and sensitivity to ensure results-based performance goals and measures. (PDF contains 75 pages)

Moment of creation : conception of Brasília and of the National Congress

Contém uma síntese de ideias sobre Brasília e o Congresso Nacional, com foco na Câmara dos Deputados. Tem por intenção explorar as relações entre a cidade e o edifício, de modo a discutir sobre como ambos estão estreitamente associados, a ponto de ser difícil imaginar um apartado do outro.

Sampling and analytical methods of the National Status and Trends Program Mussel Watch Project: 1993-1996 Update

Polycyclic aromatic hydrocarbons, butyltins, polychlorinated biphenyls, DDT and metabolites, other chlorinated pesticides, trace and major elements, and a number of measures of contaminant effects are quantified in bivalves and sediments collected as part of the NOAA National Status and Trends (NS&T) Program. This document contains descriptions of some of the sampling and analytical protocols used by NS&T contract laboratories from 1993 through 1996. (PDF contains 257 pages)

An annotated bibliography of diet studies of fish of the southeast United States and Gray’s Reef National Marine Sanctuary

One goal of Gray’s Reef National Marine Sanctuary (NMS) is to protect the unique community found within the Sanctuary’s boundaries. An understanding of the ecological interactions, including trophic structure, among these organisms is necessary to realize this goal. Therefore, diet information for 184 fish species was summarized from 113 published studies. Among the fish included are 84 fish species currently known to reside in Gray’s Reef NMS. The locations of these studies ranged from the Atlantic Ocean off the coast of the northeast United States to northern Brazil, the Gulf of Mexico, and the Caribbean. All of the species described in this bibliography occur in the southeast United States and are, therefore, current or potential residents of Gray’s Reef National Marine Sanctuary. Each entry includes the objectives, brief methods, and conclusions of the article. The bibliography is also indexed by species. (PDF contains 64 pages.)

A review of the ecological effectiveness of subtidal marine reserves in Central California, Part I: Synopsis of scientific investigations

Marine reserves, often referred to as no-take MPAs, are defined as areas within which human activities that can result in the removal or alteration of biotic and abiotic components of an ecosystem are prohibited or greatly restricted (NRC 2001). Activities typically curtailed within a marine reserve are extraction of organisms (e.g., commercial and recreational fishing, kelp harvesting, commercial collecting), mariculture, and those activities that can alter oceanographic or geologic attributes of the habitat (e.g., mining, shore-based industrial-related intake and discharges of seawater and effluent). Usually, marine reserves are established to conserve biodiversity or enhance nearby fishery resources. Thus, goals and objectives of marine reserves can be inferred, even if they are not specifically articulated at the time of reserve formation. In this report, we review information about the effectiveness of the three marine reserves in the Monterey Bay National Marine Sanctuary (Hopkins Marine Life Refuge, Point Lobos Ecological Reserve, Big Creek Ecological Reserve), and the one in the Channel Islands National Marine Sanctuary (the natural area on the north side of East Anacapa Island). Our efforts to objectively evaluate reserves in Central California relative to reserve theory were greatly hampered for four primary reasons; (1) few of the existing marine reserves were created with clearly articulated goals or objectives, (2) relatively few studies of the ecological consequences of existing reserves have been conducted, (3) no studies to date encompass the spatial and temporal scope needed to identify ecosystem-wide effects of reserve protection, and (4) there are almost no studies that describe the social and economic consequences of existing reserves. To overcome these obstacles, we used several methods to evaluate the effectiveness of subtidal marine reserves in Central California. We first conducted a literature review to find out what research has been conducted in all marine reserves in Central California (Appendix 1). We then reviewed the scientific literature that relates to marine reserve theory to help define criteria to use as benchmarks for evaluation. A recent National Research Council (2001) report summarized expected reserve benefits and provided the criteria we used for evaluation of effectiveness. The next step was to identify the research projects in this region that collected information in a way that enabled us to evaluate reserve theory relative to marine reserves in Central California. Chapters 1-4 in this report provide summaries of those research projects. Contained within these chapters are evaluations of reserve effectiveness for meeting specific objectives. As few studies exist that pertain to reserve theory in Central California, we reviewed studies of marine reserves in other temperate and tropical ecosystems to determine if there were lessons to be learned from other parts of the world (Chapter 5). We also included a discussion of social and economic considerations germane to the public policy decision-making processes associated with marine reserves (Chapter 6). After reviewing all of these resources, we provided a summary of the ecological benefits that could be expected from existing reserves in Central California. The summary is presented in Part II of this report. (PDF contains 133 pages.)

Deepwater reef fishes and multibeam bathymetry of the Tortugas South Ecological Reserve, Florida Keys National Marine Sanctuary, Florida

The Tortugas South Ecological Reserve, located along the margin of the southwest Florida carbonate platform, is part of the largest no-take marine reserve in the U.S. Established in July 2001, the reserve is approximately 206 km2 in area, and ranges in depths from 30 m at Riley’s Hump to over 600 m at the southern edge of the reserve. Geological and biological information for the Tortugas South Reserve is lacking, and critical for management of the area. Bathymetric surveys were conducted with a Simrad EM 3000 multibeam echosounder at Riley’s Hump and Miller’s Ledge, located in the northern and central part of the reserve. Resulting data were used to produce basemaps to obtain geological ground truth and visual surveys of biological communities, including reef fishes. Visual surveys were conducted using SCUBA and the Phantom S2 Remotely Operated Vehicle (ROV) at Riley’s Hump. Visual surveys were conducted using the ROV and the Deepworker 2000 research submersible along Miller’s Ledge, within and outside of the reserve. A total of 108 fishes were recorded during SCUBA, ROV, and submersible observations. Replicate survey transects resulted in over 50 fishes documented at Miller’s Ledge, and eight of the top ten most abundant species were planktivores. Many species of groupers, including scamp (Mycteroperca phenax), red grouper (Epinephelus morio), snowy grouper (E. niveatus), speckled hind (E. drummondhayi), and Warsaw grouper (E. nigritus), are present in the sanctuary. Numerous aggregations of scamp and a bicolor phase of the Warsaw grouper were observed, indicating the importance of Miller’s Ledge as a potential spawning location for both commercially important and rare deep reef species, and as a potential source of larval recruits for the Florida Keys and other deep reef ecosystems of Florida

Biology, Oceanography, and Fisheries of the North Pacific Transition Zone and Subarctic Frontal Zone: Papers from the North Pacific Transition Zone Workshop, Honolulu, Hawaii, 9-11 May 1988

In the past few years, large-scale, high-seas driftnet fishing has sparked intense debate and political conflict in many oceanic regions. In the Pacific Ocean the driftnet controversy first emerged in the North Pacific transition zone and subarctic frontal zone, where driftnet vessels from Japan, the Republic of Korea, and Taiwan pursue their target species of neon flying squid. Other North Pacific driftnet fleets from Japan and Taiwan target stocks of tunas and billfishes. Both types of driftnet fishing incidentally kill valued non-target species of marine life, including fish, mammals, birds, and turtles. In response to public concerns about driftnet fishing, government scientists began early on to assemble available information and consider what new data were required to assess impacts on North Pacific marine resources and the broader pelagic ecosystem. Accordingly, a workshop was convened at the NMFS Honolulu Laboratory in May 1988 to review current information on the biology, oceanography, and fisheries of the North Pacific transition zone and subarctic frontal zone. The workshop participants, from the United States and Canada, also developed a strategic plan to guide NMFS in developing a program of driftnet fishery research and impact assessment. This volume contains a selection of scientific review papers presented at the 1988 Honolulu workshop. The papers represent part of the small kernel of information available then, prior to the expansion of cooperative international scientific programs. Subsequent driftnet fishery monitoring and research by the United States, Canada, Japan, Korea, and Taiwan have added much new data. Nevertheless, this collection of papers provides a historical perspective and contains useful information not readily available elsewhere. (PDF file contains 118 pages.)

Ecology of east Florida sea turtles: Proceedings of the Cape Canaveral, Florida Sea Turtle Workshop Miami, Florida February 26-27, 1985

The Cape Canaveral, Florida, marine ecosystem is unique. There are complex current and temperature regimes that form a faunal transition zone between Atlantic tropical and subtropical waters. This zone is rich faunistically and supports large commercial fISheries for fish, scallops, and shrimp. Canaveral is also unique because it has large numbers of sea turtles year-round, this turtle aggregation exhibiting patterned seasonal changes in numbers, size frequency, and sex ratio. Additionally, a significant portion of this turtle aggregation hibernates in the Canaveral ship channel, a phenomenon rare in marine turtle populations. The Cape Canaveral area has the largest year-round concentration of sea turtles in the United States. However, the ship channel is periodically dredged by the U.S. Army Corps of Engineers in order to keep Port Canaveral open to U.S. Navy vessels, and preliminary surveys showed that many sea turtles were incidentally killed during dredging operations. In order for the Corps of Engineers to fulfill its defense dredging responsibilities, and comply with the Endangered Species Act of 1973, an interagency Sea Turtle Task Force was formed to investigate methods of reducing turtle mortalities. This Task Force promptly implemented a sea turtle research plan to determine seasonal abundance, movement patterns, sex ratios, size frequencies, and other biological parameters necessary to help mitigate dredging conflicts in the channel. The Cape Canaveral Sea Turtle Workshop is a cooperative effort to comprehensively present research results of these important studies. I gratefully acknowledge the support of everyone involved in this Workshop, particularly the anonymous team of referees who painstakingly reviewed the manuscripts. The cover illustration was drawn by Jack C. Javech. (PDF file contains 86 pages.)

Reproduction, movements, and population dynamics of the southern kingfish, Menticirrhus americanus, in the northwestern Gulf of Mexico

Menlicirrhus americanus in the northwestern Gulf of Mexico mature at 150-220 mm TL and 12-14 months of age, with males maturing when 10-40 mm smaller than females. Spawning occurs within a broad period from February through November with two discrete peaks which coincide with the periodicity of downcoast alongshore currents (towards Mexico) in spring and fall. This species occurs at depths of less than 5 to 27 m, being most abundant at 5 m or shallower. Young-of-the-year recruit primarily at 5-9 m or shallower and gradually expand their bathymetric range. Age determination by length frequency is feasible in M. americanus but not as simple as in species that spawn in one major period of the year. Only one or two spawned groups normally predominated at anyone time and no more than three co-occurred with few possible exceptions. Observed mean sizes were 138 mm TL at 6 months, and 192 and 272 mm at ages I and II, respectively. Typical maximum size was 296-308 mm and typical maximum age is probably 2-3 years. The largest fISh captured were 392 and 455 mm. Observed sex ratio was 1.2 females to 1 male. Weight, girth, and length-length regressions are presented.(PDF file contains 27 pages.)

Report of the Sea Turtle Health Assessment Workshop, 2-3 February 1998, Part I: Background and information needs

A two day workshop was convened on February 2-3, 1998 in Charleston, SC with 20 invited experts in various areas of sea turtle research. The goal of this workshop was to review current information on sea turtles with repect to health and identify data gaps. The use of a suite of health assessment indicators will provide insight on the health status of sea turtle populations. Since the relationship of health factors of sea turtles is limited, a seconde workshop was planned. Using a tiered approach, the first workshop we identified and reviewed the available, pertinent baseline information and data gaps. The second workshop will focus on developing the framework for the research plan. The workshops will address the use of integrated set of health parameters; specific objectives are: 1) Identify reliable indicators of health in sea turtles: assess advantages and disadvantages; determine new indicators/biomarkers which may be useful; 2) Review existing sea turtle field sampling projects; 3) Identify field projects suitable for inclusion for health assessment sampling; 4) Identify data gaps, particularly environmental characterization; 5) Identify new health assessment sampling sites, including reference site(s); and 6) Develop integrated five-year research plan, with focus on health assessment of environmental characterization. (PDF contains 174 pages)

A quantitative analysis of the phytoplankton of the Gulf of Panama II. On the relationship between C14 assimilation and the diatom standing crop

ENGLISH: The Inter-American Tropical Tuna Commission has maintained a hydro-biological station in the Gulf of Panama located at 8°45'N, 79°23'W in connection with their ecological investigation of the anchoveta (Cetengraulis mysticetus), a tuna baitfish (see Peterson, 1961, for references) . The depth is approximately 42 meters at mean low water at this station. Routine hydrographic and biological observations have been made (Schaefer, Bishop and Howard, 1958; Schaefer and Bishop, 1958; Forsbergh, 1963), including the collection of quantitative phytoplankton samples from November 1954 through May 1957 (Smayda, 1959; unpublished). The seasonal and regional variations in phytoplankton growth in the Gulf of Panama have also been investigated (Smayda, 1963). The relationships existing between C1 4 assimilation as determined by 24 hour in situ experiments and diatom standing crop at 10 meters when expressed as cell numbers, cell volume, cell surface area and cell plasma volume have been assessed for 30 observations made between November 1954 and May 1957 at 8°45'N, 79°23'W. The average cell volume and cell surface area characteristics for 110 diatom species and varieties are presented. SPANISH: Las relaciones existentes entre la asimilación del C14 , determinadas después de 24 horas de experimentos in situ, y la cosecha estable de las diatomeas a 10 metros, expresando el número de células, volumen celular, área de la superficie celular y volumen del plasma celular, han sido determinadas por medio de 30 observaciones hechas entre noviembre de 1954 y mayo de 1957, a los 8°45'N, 79°23'W. Se presenta, para 110 especies y variedades de diatomeas, el promedio de las características del volumen celular y del área de la superficie celular. (PDF contains 67 pages.)

National perspectives on climate change adaptation: A panel discussion of climate change adaptation efforts in diverse coastal regions of the United States

Climate change has rapidly emerged as a significant threat to coastal areas around the world. While uncertainty regarding distribution, intensity, and timescale inhibits our ability to accurately forecast potential impacts, it is widely accepted that changes in global climate will result in a variety of significant environmental, social, and economic impacts. Coastal areas are particularly vulnerable to the effects of climate change and the implications of sea-level rise, and coastal communities must develop the capacity to adapt to climate change in order to protect people, property, and the environment along our nation’s coasts. The U.S. coastal zone is highly complex and variable, consisting of several regions that are characterized by unique geographic, economic, social and environmental factors. The degree of risk and vulnerability associated with climate change can vary greatly depending on the exposure and sensitivity of coastal resources within a given area. The ability of coastal communities to effectively adapt to climate change will depend greatly on their ability to develop and implement feasible strategies that address unique local and regional factors. A wide variety of resources are available to assist coastal states in developing their approach to climate change adaptation. However, given the complex and variable nature of the U.S. coastline, it is unlikely that a single set of guidelines can adequately address the full range of adaptation needs at the local and regional levels. This panel seeks to address some of the unique local and regional issues facing coastal communities throughout the U.S. including anticipated physical, social, economic and environmental impacts, existing resources and guidelines for climate change adaptation, current approaches to climate change adaptation planning, and challenges and opportunities for developing adaptation strategies. (PDF contains 4 pages)

Part I. A study of the velocity structure of the earth by the use of core phases. Part II. The 1971 San Fernando earthquake series focal mechanisms and tectonics

The initial objective of Part I was to determine the nature of upper mantle discontinuities, the average velocities through the mantle, and differences between mantle structure under continents and oceans by the use of P'dP', the seismic core phase P'P' (PKPPKP) that reflects at depth d in the mantle. In order to accomplish this, it was found necessary to also investigate core phases themselves and their inferences on core structure. P'dP' at both single stations and at the LASA array in Montana indicates that the following zones are candidates for discontinuities with varying degrees of confidence: 800-950 km, weak; 630-670 km, strongest; 500-600 km, strong but interpretation in doubt; 350-415 km, fair; 280-300 km, strong, varying in depth; 100-200 km, strong, varying in depth, may be the bottom of the low-velocity zone. It is estimated that a single station cannot easily discriminate between asymmetric P'P' and P'dP' for lead times of about 30 sec from the main P'P' phase, but the LASA array reduces this uncertainty range to less than 10 sec. The problems of scatter of P'P' main-phase times, mainly due to asymmetric P'P', incorrect identification of the branch, and lack of the proper velocity structure at the velocity point, are avoided and the analysis shows that one-way travel of P waves through oceanic mantle is delayed by 0.65 to 0.95 sec relative to United States mid-continental mantle.

A new P-wave velocity core model is constructed from observed times, dt/dΔ's, and relative amplitudes of P'; the observed times of SKS, SKKS, and PKiKP; and a new mantle-velocity determination by Jordan and Anderson. The new core model is smooth except for a discontinuity at the inner-core boundary determined to be at a radius of 1215 km. Short-period amplitude data do not require the inner core Q to be significantly lower than that of the outer core. Several lines of evidence show that most, if not all, of the arrivals preceding the DF branch of P' at distances shorter than 143° are due to scattering as proposed by Haddon and not due to spherically symmetric discontinuities just above the inner core as previously believed. Calculation of the travel-time distribution of scattered phases and comparison with published data show that the strongest scattering takes place at or near the core-mantle boundary close to the seismic station.

In Part II, the largest events in the San Fernando earthquake series, initiated by the main shock at 14 00 41.8 GMT on February 9, 1971, were chosen for analysis from the first three months of activity, 87 events in all. The initial rupture location coincides with the lower, northernmost edge of the main north-dipping thrust fault and the aftershock distribution. The best focal mechanism fit to the main shock P-wave first motions constrains the fault plane parameters to: strike, N 67° (± 6°) W; dip, 52° (± 3°) NE; rake, 72° (67°-95°) left lateral. Focal mechanisms of the aftershocks clearly outline a downstep of the western edge of the main thrust fault surface along a northeast-trending flexure. Faulting on this downstep is left-lateral strike-slip and dominates the strain release of the aftershock series, which indicates that the downstep limited the main event rupture on the west. The main thrust fault surface dips at about 35° to the northeast at shallow depths and probably steepens to 50° below a depth of 8 km. This steep dip at depth is a characteristic of other thrust faults in the Transverse Ranges and indicates the presence at depth of laterally-varying vertical forces that are probably due to buckling or overriding that causes some upward redirection of a dominant north-south horizontal compression. Two sets of events exhibit normal dip-slip motion with shallow hypocenters and correlate with areas of ground subsidence deduced from gravity data. Several lines of evidence indicate that a horizontal compressional stress in a north or north-northwest direction was added to the stresses in the aftershock area 12 days after the main shock. After this change, events were contained in bursts along the downstep and sequencing within the bursts provides evidence for an earthquake-triggering phenomenon that propagates with speeds of 5 to 15 km/day. Seismicity before the San Fernando series and the mapped structure of the area suggest that the downstep of the main fault surface is not a localized discontinuity but is part of a zone of weakness extending from Point Dume, near Malibu, to Palmdale on the San Andreas fault. This zone is interpreted as a decoupling boundary between crustal blocks that permits them to deform separately in the prevalent crustal-shortening mode of the Transverse Ranges region.

Crystal Coulomb energies: I. Organic donor-acceptor complexes--a review. II. Classical Ewald calculations of the Coulomb binding energy of four donor-acceptor crystals and Wurster's blue perchlorate. III. A rapid-convergence quantum-mechanical formalism for crystal electronic energies

Chapter I

Theories for organic donor-acceptor (DA) complexes in solution and in the solid state are reviewed, and compared with the available experimental data. As shown by McConnell et al. (Proc. Natl. Acad. Sci. U.S., 53, 46-50 (1965)), the DA crystals fall into two classes, the holoionic class with a fully or almost fully ionic ground state, and the nonionic class with little or no ionic character. If the total lattice binding energy 2ε₁ (per DA pair) gained in ionizing a DA lattice exceeds the cost 2ε_o of ionizing each DA pair, ε₁ + ε_o less than 0, then the lattice is holoionic. The charge-transfer (CT) band in crystals and in solution can be explained, following Mulliken, by a second-order mixing of states, or by any theory that makes the CT transition strongly allowed, and yet due to a small change in the ground state of the non-interacting components D and A (or D⁺ and A^-). The magnetic properties of the DA crystals are discussed.

Chapter II

A computer program, EWALD, was written to calculate by the Ewald fast-convergence method the crystal Coulomb binding energy E_C due to classical monopole-monopole interactions for crystals of any symmetry. The precision of E_C values obtained is high: the uncertainties, estimated by the effect on E_C of changing the Ewald convergence parameter η, ranged from ± 0.00002 eV to ± 0.01 eV in the worst case. The charge distribution for organic ions was idealized as fractional point charges localized at the crystallographic atomic positions: these charges were chosen from available theoretical and experimental estimates. The uncertainty in E_C due to different charge distribution models is typically ± 0.1 eV (± 3%): thus, even the simple Hückel model can give decent results.

E_C for Wurster's Blue Perchl orate is -4.1 eV/molecule: the crystal is stable under the binding provided by direct Coulomb interactions. E_C for N-Methylphenazinium Tetracyanoquino- dimethanide is 0.1 eV: exchange Coulomb interactions, which cannot be estimated classically, must provide the necessary binding.

EWALD was also used to test the McConnell classification of DA crystals. For the holoionic (1:1)-(N,N,N',N'-Tetramethyl-para- phenylenediamine: 7,7,8,8-Tetracyanoquinodimethan) E_C = -4.0 eV while 2ε_o = 4.6₅ eV: clearly, exchange forces must provide the balance. For the holoionic (1:1)-(N,N,N',N'-Tetramethyl-para- phenylenediamine:para-Chloranil) E_C = -4.4 eV, while 2ε_o = 5.0 eV: again EC falls short of 2ε₁. As a Gedankenexperiment, two nonionic crystals were assumed to be ionized: for (1:1)-(Hexamethyl- benzene:para-Chloranil) E_C = -4.5 eV, 2ε_o = 6.6 eV; for (1:1)- (Napthalene:Tetracyanoethylene) E_C = -4.3 eV, 2ε_o = 6.5 eV. Thus, exchange energies in these nonionic crystals must not exceed 1 eV.

Chapter III

A rapid-convergence quantum-mechanical formalism is derived to calculate the electronic energy of an arbitrary molecular (or molecular-ion) crystal: this provides estimates of crystal binding energies which include the exchange Coulomb inter- actions. Previously obtained LCAO-MO wavefunctions for the isolated molecule(s) ("unit cell spin-orbitals") provide the starting-point. Bloch's theorem is used to construct "crystal spin-orbitals". Overlap between the unit cell orbitals localized in different unit cells is neglected, or is eliminated by Löwdin orthogonalization. Then simple formulas for the total kinetic energy Q^(XT)_λ, nuclear attraction [λ/λ]^XT, direct Coulomb [λλ/λ'λ']^XT and exchange Coulomb [λλ'/λ'λ]^XT integrals are obtained, and direct-space brute-force expansions in atomic wavefunctions are given. Fourier series are obtained for [λ/λ]^XT, [λλ/λ'λ']^XT, and [λλ/λ'λ]^XT with the help of the convolution theorem; the Fourier coefficients require the evaluation of Silverstone's two-center Fourier transform integrals. If the short-range interactions are calculated by brute-force integrations in direct space, and the long-range effects are summed in Fourier space, then rapid convergence is possible for [λ/λ]^XT, [λλ/λ'λ']^XT and [λλ'/λ'λ]^XT. This is achieved, as in the Ewald method, by modifying each atomic wavefunction by a "Gaussian convergence acceleration factor", and evaluating separately in direct and in Fourier space appropriate portions of [λ/λ]^XT, etc., where some of the portions contain the Gaussian factor.

Economic Efficiency, Environmental Effectiveness and Political Feasibility of Energy Efficiency Rebates: The Case of the Spanish Energy Efficiency 'Renove' Plan

29 p.