Inclusion of the anharmonicity normal mode vibrations (i.e., the third and fourth (and higher) derivatives of a molecular Born-Oppenheimer potential energy surface) is necessary in order to theoretically reproduce experimental fundamental vibrational frequencies of a molecule. Although ab initio determinations of harmonic vibrational frequencies may give errors of only a few percent by the inclusion of electron correlation within a large basis set for small molecules, in general, molecular fundamental vibrational frequencies are more often available from high resolution vibration-rotation spectra. Recently developed analytic third derivatives methods for self-consistent-field (SCF) wavefunctions have made it possible to examine with previously unavailable accuracy and computational efficiency the anharmonic force fields of small molecules.

This report contains a summary of activities at the Lawrence Berkeley Laboratory's Accelerator and Fusion Research Division for the year 1986. Topics and facilities investigated in individual papers are: 1-2 GeV Synchrotron Radiation Source, the Center for X-Ray Optics, Accelerator Operations, High-Energy Physics Technology, Heavy-Ion Fusion Accelerator Research and Magnetic Fusion Energy. Six individual papers have been indexed separately. (LSP)

This report details the design of the abort dump for the Superconducting Super-Collider (SSC). The dump is made from graphite and designed to absorb the maximum beam energy of 400 MJ. The report considers long time activation effects of the dump components. The report concludes that the basic design of the abort dump is well defined. (JDH)

Ion Bernstein wave heating (IBWH) has been investigated on PLT with up to 650 kW of rf power coupled to the plasma, exceeding the ohmic power of 550 kW. Plasma antenna loading of 2 ..cap omega.. has been observed, resulting in 80 to 90% of the rf power being coupled to the plasma. An ion heating efficiency of ..delta..T/sub i/(0)n/sub e//P/sub rf/ = 6 x 10/sup 13/ eV cm/sup -3//kW, without high energy tail ions, has been observed up to the maximum rf power. The deuterium particle confinement during high power IBWH increases significantly (as much as 300%). Associated with it, a longer injected impurity confinement time, reduced drift wave turbulence activity, frequency shifts of drfit wave turbulence, and development of a large negative edge potential were observed. The energy confinement time, however, shows some degradation from the ohmic value, which can be attributed to the enhanced radiation loss observed during IBWH. The ion heating and energy confinement time are relatively independent of plasma current.

The Environmental Monitoring Program of the Lawrence Berkeley Laboratory is described. Data for 1986 are presented and general trends are discussed. Topics include radiation monitoring, wastewater discharge monitoring, dose distribution estimates, and ground water monitoring. 9 refs., 8 figs., 20 tabs.

A search for the lepton family number violating decay D/sup 0/ ..-->.. ..mu..e is reported. No signal is observed in a data sample of 9.3 pb/sup -1/ collected at the psi(3770) resonance with the Mark III detector, where 0.18 +- 0.06 +- 0.05 background events are expected. A 90% confidence level upper limit on the branching fraction B(D/sup 0/ ..-->.. ..mu..e) of 1.5 x 10/sup -4/ is obtained.

The technology advancement to high-power beams has also given birth to new technologies. That class of Free Electron Lasers that employs rf linacs, synchrotrons, and storage rings - although the use the tools of High Energy Physics (HEP) - was developed well behind the kinetic energy frontier. The induction linac, however, is something of an exception; it was born directly from the needs of the magnetic fusion program, and was not motivated by a high-energy physics application. The heavy-ion approach to inertial fusion starts with picking from the rich menu of accelerator technologies those that have, ab initio, the essential ingredients needed for a power plant driver: multigap acceleration - which leads to reliability/lifetime; electrical efficiency; repetition rate; and beams that can be reliably focused over a suitably long distance. The report describes the programs underway in Heavy Ion Fusion Accelerator Research as well as listing expected advances in driver, target, and beam quality areas in the inertial fusion power program.

Accelerator Mass Spectrometry (AMS) has become a powerful technique for measuring extremely low abundances (10/sup -10/ to 10/sup -15/ relative to stable isotopes) of long-lived radioisotopes with half-lives in the range from 10/sup 2/ to 10/sup 8/ years. With a few exceptions, tandem accelerators turned out to be the most useful instruments for AMS measurements. Both natural (mostly cosmogenic) and man-made (anthropogenic) radioisotopes are studied with this technique. In some cases very low concentrations of stable isotope are also measured. Applications of AMS cover a large variety of fields including anthropology, archaeology, oceanography, hydrology, climatology, volcanology, minerals exploration, cosmochemistry, meteoritics, glaciology, sedimentary processes, geochronology, environmental physics, astrophysics, nuclear and particle physics. Present and future prospects of AMS are discussed as an interplay between the continuous development of new techniques and the investigation of problems in the above mentioned fields. Typical factors to be considered are energy range and type of accelerator, and the possibilities of dedicated versus partial use of new or existing accelerators.

A call, at SLAC, for a design of a 0.5 + 0.5 TeV e/sup +/e/sup -/ collider with a luminosity of at least 10/sup 33/ cm/sup -2/ sec/sup -1/ has been made. In order to find whether such a machine is possible, approximate formulae are collected for many of the relations governing the design of a linear collider. It must be emphasized that these are often only approximate relations whose accuracy is not expected to be better than about 10%, and in some cases may be worse. Units throughout will be meter-kilogram-second (mks) unless otherwise stated. Given these relations, their interdependence is studied and parameter choices made. A self-consistent solution is found that meets specification and does not involve any exotic technologies.

This report compares two physics designs of the low energy end of an induction linac-ICF driver: one using electric quadrupole focusing of many parallel beams followed by transverse combining; the other using magnetic quadrupole focusing of fewer beams without beam combining. Because of larger head-to-tail velocity spread and a consequent rapid current amplification in a magnetic focusing channel, the overall accelerator size of the design using magnetic focusing is comparable to that using electric focusing.

The purpose of this project was to investigate the capability of blending traditional discrete event simulation techniques with artificial intelligence technology. In order to fully demonstrate the capabilities of such a simulation environment, a difficult class of simulation problem was selected for the project: a military C/sup 3/ (command, control, and communication) simulation. The hardware chosen for the project was a Symbolics LISP machine running an artificial intelligence shell called Knowledge Engineering Environment (KEE). This environment provided a powerful simulation capability in which human decision-making processes could be readily represented.

The events during the early hours of the Three Mile Island Unit 2 (TMI-2) accident on March 28, 1979 caused the fuel in the reactor core to crumble or disintegrate, and then subside into a rubble structure more compact that its normal configuration. The present height of the core is about seven feet, five feet less than its normal configuration of 12 feet. With the same boron content and some or all of the control rod and burnable poison rod material as the normal core configuration, the collapsed structure is calculated to be more reactive. However, the reactor is assuredly subcritical at present because of the extraordinarily high boron concentration maintained in the coolant water. Four additional and different physical models are discussed briefly in the report to illustrate the margin of subcriticality, to provide a better estimate of the neutron multiplication factor, and to provide some understanding of the criticality effects of the important parameters. Two different finite, cylindrical models of a collapsed core are also presented in this report. The conclusion of this review is that the reactor is now very far subcritical with a boron concentration of 4350 ppM or more, and no conceivable rearrangement of fuel …

This manual describes a convective cloud model and provide guidance for users. The convective cloud model is assumed to provide a time-averaged distribution of data from a population of precipitating, convective clouds in different stages of development. This model was designed to characterize a scavenging environment using meteorological conditions provided by a regional-scale meteorological code. This meteorological code explicitly simulates processes related to cloud microphysics. The cloud model predicts the vertical profiles of condensed water that correspond to specified surface precipitation rates and cloud top and freezing level heights. The cloud model also predicts profiles of various microphysical constituents, such as fall velocity and accretion rates that exist in conjunction with the condensed water profiles. Descriptions of routines written to solve mass conservation equations for air, cloud, and precipitation water are presented. The solutions are appropriate for precipitating convective clouds with a horizontal spacing on the order of 10 km. Routines are also provided for generating tables of profiles for many discrete input conditions. Once tables are generated, additional routines may be used to interpolate between the tables and to rapidly determine values at levels other than the discrete input levels.

Current theories for material mixing include multiphase interpenetration and single-field turbulence transport with large density variations. Neither approach by itself is adequate for current problem-solving needs, but in combination they offer tremendous opportunities for the analysis of complex material dynamics. Multiphase theory contributes the ''ordered'' jets or particulate trajectories that penetrate in wave-like fashion; turbulence transport superimposes the important nonlinear diffusive component to the mixing. Shear impedance and energy transport arise naturally in this combined analysis.

This report addresses questions raised by criticality safety violation at several DOE plants. Two charts are included that define the severity and reporting requirements for the six levels of accidents. A summary is given of all reported criticality incident at the DOE plants involved. The report concludes with Martin Marietta's Nuclear Criticality Safety Policy Statement. (JDH)

The Submerged-Bed Scrubber (SBS) is a novel air cleaning device that has been investigated by Pacific Northwest Laboratory (PNL) for scrubbing off gases from liquid-fed ceramic melters used to vitrify high-level waste (HLW). The concept for the SBS was originally conceived at Hanford for emergency venting of a reactor containment building. The SBS was adapted for use as a quenching scrubber at PNL because it can cool the hot melter off gas as well as remove over 90% of the airborne particles, thus meeting the minimum particulate decontamination factor (DF) of 10 required of a primary scrubber. The experiments in this study showed that the submicron aerosol DF for the SBS can exceed 100 under certain conditions. A conventional device, the ejector-venturi scrubber (EVS), has been previously used in this application. The EVS also adequately cools the hot gases from the melter while exhibiting aerosol removal DFs in the range of 5 to 30. In addition to achieving higher DFs than the EVS, however, the SBS has the advantage of being a passive system, better suited to the remote environment of an HLW processing system. The objective of this study was to characterize the performance of the SBS and to …

The Department of Energy's Multiwell Experiment is a field laboratory in the Piceance Basin of Colorado which has two overall objectives: to characterize the low permeability gas reservoirs in the Mesaverde Formation and to develop technology for their production. Different depositional environments have created distinctly different reservoirs in the Mesaverde, and MWX has addressed each of these in turn. This report presents a comprehensive summary of results from the lowermost interval: the marine interval which lies between 7450 and 8250 ft at the MWX site. Separate sections of this report are background and summary; site description and operations; geology; log analysis; core analysis; in situ stress; well testing, analysis and reservoir evaluation; and a bibliography. Additional detailed data, results, and data file references are given on microfiche in several appendices.

HYDRA-II is a hydrothermal computer code capable of three-dimensional analysis of coupled conduction, convection, and thermal radiation problems. This code is especially appropriate for simulating the steady-state performance of spent fuel storage systems. The code has been evaluated for this application for the US Department of Energy's Commercial Spent Fuel Management Program. HYDRA-II provides a finite difference solution in Cartesian coordinates to the equations governing the conservation of mass, momentum, and energy. A cylindrical coordinate system may also be used to enclose the Cartesian coordinate system. This exterior coordinate system is useful for modeling cylindrical cask bodies. The difference equations for conservation of momentum are enhanced by the incorporation of directional porosities and permeabilities that aid in modeling solid structures whose dimensions may be smaller than the computational mesh. The equation for conservation of energy permits of modeling of orthotropic physical properties and film resistances. Several automated procedures are available to model radiation transfer within enclosures and from fuel rod to fuel rod. The documentation of HYDRA-II is presented in three separate volumes. This volume, Volume I - Equations and Numerics, describes the basic differential equations, illustrates how the difference equations are formulated, and gives the solution procedures employed. Volume …

We describe the clearing phenomenon that occurs when a continuous wave (CW) high energy laser beam, incident upon a cloud of hygroscopic droplets, vaporizes these droplets. We consider the case when the incident wavelength is greater than the average droplet radius. Williams' model is used to describe the vaporization of a single droplet. The propagation of the laser beam is described by the radiative transfer equation in a slab geometry. The radiative transfer equation is solved using the method of successive orders of scattering.

Seismicity accompanying hydraulic injections into granitic rock is often diffuse rather than falling along a single plane. This diffuse zone of seismicity cannot be attributed to systematic errors in locations of the events. It has often been asserted that seismicity occurs along preexisting joints in the rock that are favorably aligned with the stress field so that slip can occur along them when effective stress is reduced by increasing pore fluid pressure. A new scheme for determining orientations and locations of planes along which the microearthquakes occurred was recently developed. The basic assumption of the method, called the three point method, is that many of the events fall along well defined planes; these planes are often difficult to identify visually in the data because planes of many orientations are present. The method has been applied to four hydraulic fracturing experiments conducted at Fenton Hill as part of a hot dry rock geothermal energy project. While multiple planes are found for each experiment; one plane is common to all experiments. The ratio of shear to normal stress along planes of all orientations is calculated using a best estimate of the current stress state at Fenton Hill. The plane common to all …

The designs and systems developed include many innovative concepts and experiments, including the design and operation of a low-cost system. Cost-effectiveness is realized by minimizing capital costs of the system and achieving efficient use of inputs. Extensive engineering analysis of carbonation, mixing, and harvesting subsystems has elucidated both the lowest cost, most efficient options and the essential parameters needed to construct, test, and evaluate these subsystems. The use of growth ponds sealed with clay and lined with crushed rock results in construction cost savings of 50% over ponds lined with synthetic membranes. In addition a low-cost but efficient design allows improvements in technology to have maximum impact on final product cost reductions. In addition to the innovations in low-cost construction, the operational efficiency of the design is both higher and more feasible than that attained by any previous system concept of comparable scale. The water analysis has led to operational specifications that minimize water use and virtually eliminate losses of carbon dioxide to the atmosphere. The carbon dioxide injection system is designed for 95% efficiency, but is still low in cost. The construction of a large-scale, covered anaerobic lagoon to recycle carbon, nitrogen, and phosphorus has not been attempted at …

Several possible approaches will be put forward in order to stimulate discussion and seek consensus on the relative emphasis and format of a proposed IAEA handbook and computer file for ''Data for Medical Radioisotope Production.'' An outline for possible chapters for non-nuclear physicists will be presented describing low, medium, and high energy reactions induced by light projectiles (e.g., n,p,..cap alpha..), by photons, and by heavy ions. Qualitative features would be described, typical experimental examples would be presented to illustrate each type of reaction, and examples would be presented of how well various computer codes would permit the calculation/prediction of the experimental results. We next solicit discussion of the desirability of the above, and of the format and means of compilation of a computer data file for isotope production. This should include format of experimental data, and also, whether a calculated file should be presented for production of particular isotopes from a ''most wanted'' list.

A new approach for surface studies using the density functional formalism for structural determination and a first principles many-body theory for the quasiparticle surface state energies is discussed. The many-body calculation involves the evaluation of the electron self-energy operator including both local fields and dynamical screening effects. Results for the Ge(111):As and Si(111):As surface are in excellent agreement with recent angle-resolved photoemission data and show a substantially larger gap between the empty and occupied surface states in comparison to local density functional calculations.

This report summarizes the design of the measurement control (MC) program for the New Special Recovery facility. The MC program is divided into two levels. Level 1 MC checks are performed at the individual instrument computer and will always be functional even when the instrument-control computer is down. The level 1 MCs are divided into statistical checks for both bias and precision, and diagnostic checks. All the instruments are connected on line to an instrument-control computer to which the measurement results can be communicated. Level 2 MC analyses are performed at this computer. The analyses consist of control charts for bias and precision and statistical tests used as analytic supplements to the control charts. They provide the desired detection sensitivity and yet can be interpreted quickly and easily. Recommendations are also made in terms of the frequency of the tests, the standard used, and other operational aspects of the MC program. 16 refs., 11 figs., 10 tabs.