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NASA NTRS1988

Molecular tori in Seyfert galaxies - Feeding the monster and hiding it

The principal properties of the tori of gas which surround Seyfert nuclei are discussed. The internal state of the clouds and their size distribution function are examined, and it is shown that the Jeans mass scale results in clouds which are individually sufficiently opaque to block out the nucleus, and that the balance of processes which controls their size distribution function also forces the covering factor to be of the order of or greater than unity. Where the gravitational potential is dominated by stars, cloud-cloud collisions keep the molecular clouds close to the equatorial plane. Stirring by stellar processes is never strong enough to compete with collisional losses. The position of the inner edge of the torus is determined by a balance between the inward flow of clouds and the rate at which the nuclear continuum can evaporate them.

Krolik, Julian H.↗

NASA NTRS2001

Magnetized Target Fusion: Prospects for Low-Cost Fusion Energy

Magnetized Target Fusion (MTF) has attracted renewed interest in recent years because it has the potential to resolve one of the major problems with conventional fusion energy research - the high cost of facilities to do experiments and in general develop practical fusion energy. The requirement for costly facilities can be traced to fundamental constraints. The Lawson condition implies large system size in the case of conventional magnetic confinement, or large heating power in the case of conventional inertial confinement. The MTF approach is to use much higher fuel density than with conventional magnetic confinement (corresponding to megabar pressures), which results in a much-reduced system size to achieve Lawson conditions. Intrinsically the system must be pulsed because the pressures exceed the strength of any known material. To facilitate heating the fuel (or "target") to thermonuclear conditions with a high-power high-intensity source of energy, magnetic fields are used to insulate the high-pressure fuel from material surroundings (thus "magnetized target"). Because of magnetic insulation, the required heating power intensity is reduced by many orders of magnitude compared to conventional inertial fusion, even with relatively poor energy confinement in the magnetic field, such as that characterized by Bohm diffusion. In this paper we show semi-quantitatively why MTF-should allow fusion energy production without costly facilities within the same generally accepted physical constraints used for conventional magnetic and inertial fusion. We also briefly discuss potential applications of this technology ranging from nuclear rockets for space propulsion to a practical commercial energy system. Finally, we report on the exploratory research underway, and the interesting physics issues that arise in the MTF regime of parameters. Experiments at Los Alamos are focused on formation of a suitable plasma target for compression, utilizing the knowledge base for compact toroids called Field-Reversed Configurations. As reported earlier, it appears that the existing pulsed-power Shiva Star facility at the Air Force Research Laboratory in Albuquerque, NM can satisfy the heating requirements by means of imploding a thin metal cylinder (called a "liner") surrounding an FRC of the type presently being developed. The proposed next step is an integrated liner-on-plasma experiment in which an FRC would be heated to 10 keV by the imploding liner.

Siemon, Richard E.↗

NASA NTRS2003

High-Energy Two-Stage Pulsed Plasma Thruster

A high-energy (28 kJ per pulse) two-stage pulsed plasma thruster (MSFC PPT-1) has been constructed and tested. The motivation of this project is to develop a high power (approximately 500 kW), high specific impulse (approximately 10000 s), highly efficient (greater than 50%) thruster for use as primary propulsion in a high power nuclear electric propulsion system. PPT-1 was designed to overcome four negative characteristics which have detracted from the utility of pulsed plasma thrusters: poor electrical efficiency, poor propellant utilization efficiency, electrode erosion, and reliability issues associated with the use of high speed gas valves and high current switches. Traditional PPTs have been plagued with poor efficiency because they have not been operated in a plasma regime that fully exploits the potential benefits of pulsed plasma acceleration by electromagnetic forces. PPTs have generally been used to accelerate low-density plasmas with long current pulses. Operation of thrusters in this plasma regime allows for the development of certain undesirable particle-kinetic effects, such as Hall effect-induced current sheet canting. PPT-1 was designed to propel a highly collisional, dense plasma that has more fluid-like properties and, hence, is more effectively pushed by a magnetic field. The high-density plasma loading into the second stage of the accelerator is achieved through the use of a dense plasma injector (first stage). The injector produces a thermal plasma, derived from a molten lithium propellant feed system, which is subsequently accelerated by the second stage using mega-amp level currents, which eject the plasma at a speed on the order of 100 kilometers per second. Traditional PPTs also suffer from dynamic efficiency losses associated with snowplow loading of distributed neutral propellant. The twostage scheme used in PPT-I allows the propellant to be loaded in a manner which more closely approximates the optimal slug loading. Lithium propellant was chosen to test whether or not the reduced electrode erosion found in the Lithium Lorentz Force Accelerator (LiLFA) could also be realized in a pulsed plasma thruster. The use of the molten lithium dense plasma injector also eliminates the need for a gas valve and electrical switch; the injector design fulfills both roles, and uses no moving parts to provide, in principle, a highly reliable propellant feed and electrical switching system. Experimental results reported in this paper include: second-stage current traces, high-speed photographic and holographic imaging of the thruster exit plume, and internal mapping of the discharge chamber magnetic field from B-dot probe data. The magnetic field data is used to create a two-dimensional description of the evolution of the current sheet inside the thruster.

Markusic, Tom↗

NASA NTRS1985

Rotary radiators for reduced space powerplant temperatures

If new radiator concepts can achieve radiator weights below 3 kg/sq m, nuclear space powerplants can operate at temperatures below 900 K and use stainless steel construction. Tube-and-fin or heat-pipe radiators weigh at least 5 kg/sq m because the tube walls must be thick enough to prevent or limit meteoroid punctures. However, radiators that require no meteoroid protection can be built using low-vapor-pressure liquids that can be exposed directly to space. One possible design for such a radiator is the 'rotary radiator' that uses centrifugal force to move the liquid across a thin radiating disk and uses surface tension to retain the liquid despite meteoroid punctures.

Elliott, D. G.↗

NASA NTRS2010

Compact, Lightweight Electromagnetic Pump for Liquid Metal

A proposed direct-current electromagnetic pump for circulating a molten alkali metal alloy would be smaller and lighter and would demand less input power, relative to currently available pumps of this type. (Molten alkali metals are used as heat-transfer fluids in high-temperature stages of some nuclear reactors.) The principle of operation of this or any such pump involves exploitation of the electrical conductivity of the molten metal: An electric current is made to pass through the liquid metal along an axis perpendicular to the longitudinal axis of the flow channel, and a magnetic field perpendicular to both the longitudinal axis and the electric current is superimposed on the flowchannel region containing the electric current. The interaction between the electric current and the magnetic field produces the pumping force along the longitudinal axis. The advantages of the proposed pump over other such pumps would accrue from design features that address overlapping thermal and magnetic issues.

Godfroy, Thomas↗

NASA NTRS2015

Initial Operation of the Nuclear Thermal Rocket Element Environmental Simulator

The Nuclear Thermal Rocket Element Environmental Simulator (NTREES) facility is designed to perform realistic non-nuclear testing of nuclear thermal rocket (NTR) fuel elements and fuel materials. Although the NTREES facility cannot mimic the neutron and gamma environment of an operating NTR, it can simulate the thermal hydraulic environment within an NTR fuel element to provide critical information on material performance and compatibility. The NTREES facility has recently been upgraded such that the power capabilities of the facility have been increased significantly. At its present 1.2 MW power level, more prototypical fuel element temperatures nay now be reached. The new 1.2 MW induction heater consists of three physical units consisting of a transformer, rectifier, and inverter. This multiunit arrangement facilitated increasing the flexibility of the induction heater by more easily allowing variable frequency operation. Frequency ranges between 20 and 60 kHz can accommodated in the new induction heater allowing more representative power distributions to be generated within the test elements. The water cooling system was also upgraded to so as to be capable of removing 100% of the heat generated during testing In this new higher power configuration, NTREES will be capable of testing fuel elements and fuel materials at near-prototypic power densities. As checkout testing progressed and as higher power levels were achieved, several design deficiencies were discovered and fixed. Most of these design deficiencies were related to stray RF energy causing various components to encounter unexpected heating. Copper shielding around these components largely eliminated these problems. Other problems encountered involved unexpected movement in the coil due to electromagnetic forces and electrical arcing between the coil and a dummy test article. The coil movement and arcing which were encountered during the checkout testing effectively destroyed the induction coil in use at the time and resulted in NTREES being out of commission for a couple of months while a new stronger coil was procured. The new coil includes several additional pieces of support structure to prevent coil movement in the future. In addition, new insulating test article support components have been fabricated to prevent unexpected arcing to the test articles. Additional activities are also now underway to address ways in which the radial temperature profiles across test articles may be controlled such that they are more prototypical of what they would encounter in an operating nuclear engine. The causes of the temperature distribution problem are twofold. First, the fuel element test article is isolated in NTREES as opposed to being in the midst of many other mostly identical fuel elements in a nuclear engine. As a result, the fuel element heat flux boundary conditions in NTREES are far from adiabatic as would normally be the case in a reactor. Second, induction heating skews the power distribution such that power is preferentially deposited near the outside of the fuel element. Nuclear heating, conversely, deposits its power much more uniformly throughout the fuel element. Current studies are now looking at various schemes to adjust the amount of thermal radiation emitted from the fuel element surface so as to essentially vary the thermal boundary conditions on the test article. It is hoped that by properly adjusting the thermal boundary conditions on the fuel element test article, it may be possible to substantially correct for the inappropriate radial power distributions resulting from the induction heating so as to yield a more nearly correct temperature distribution throughout the fuel element.

Emrich, William J., Jr.↗

NASA NTRS1988

Dynamic thermophysical measurements in space

The objective is to develop an accurate dynamic technique which, in a microgravity environment, would enable performance of thermophysical measurements on high-melting-point electrically conducting substances in their liquid state. In spite of the critical need in high temperature technologies related to spacecraft, nuclear reactors, effects of power laser radiation, and in validating theoretical models in related areas, no accurate data on thermophysical properties exist. This is primarily due to the limitation of the reliable steady-state techniques to temperatures below about 2000 K, and the accurate millisecond-resolution pulse heating techniques to the solid state of the specimen. The limitation of the millisecond-resolution techniques to temperatures below the melting point stems from the fact that the specimen collapses due to the gravitational force once it starts to melt. The rationale for the use of the microgravity is that by performing the dynamic experiments in a microgravity environment the specimen will retain its geometry, and thus it will be possible to extend the accurate thermophysical measurements to temperatures above the melting point of high-melting-point substances.

Cezairliyan, Ared↗

NASA NTRS2016

Two-Step Multi-Physics Analysis of an Annular Linear Induction Pump for Fission Power Systems

One of the key technologies associated with fission power systems (FPS) is the annular linear induction pump (ALIP). ALIPs are used to circulate liquid-metal fluid for transporting thermal energy from the nuclear reactor to the power conversion device. ALIPs designed and built to date for FPS project applications have not performed up to expectations. A unique, two-step approach was taken toward the multi-physics examination of an ALIP using ANSYS Maxwell 3D and Fluent. This multi-physics approach was developed so that engineers could investigate design variations that might improve pump performance. Of interest was to determine if simple geometric modifications could be made to the ALIP components with the goal of increasing the Lorentz forces acting on the liquid-metal fluid, which in turn would increase pumping capacity. The multi-physics model first calculates the Lorentz forces acting on the liquid metal fluid in the ALIP annulus. These forces are then used in a computational fluid dynamics simulation as (a) internal boundary conditions and (b) source functions in the momentum equations within the Navier-Stokes equations. The end result of the two-step analysis is a predicted pump pressure rise that can be compared with experimental data.

Fission Power Systems↗

NASA NTRS2016

Two-Step Multi-Physics Analysis of an Annular Linear Induction Pump for Fission Power Systems

Fission Power Systems↗

NASA NTRS2003

Earth-to-Orbit Rocket Propulsion

The Earth-to-orbit (ETO) phase of access to space is and always will be the first and most critical phase of all space missions. This first phase of all space missions has unique characteristics that have driven space launcher propulsion requirements for more than half a century. For example, the need to overcome the force of the Earth s gravity in combination with high levels of atmospheric drag to achieve the initial orbital velocity; i.e., Earth parking orbit or =9 km/s, will always require high thrust- to-weight (TN) propulsion systems. These are necessary with a T/W ratio greater than one during the ascent phase. The only type of propulsion system that can achieve these high T/W ratios are those that convert thermal energy to kinetic energy. There are only two basic sources of onboard thermal energy: chemical combustion-based systems or nuclear thermal-based systems (fission, fusion, or antimatter). The likelihood of advanced open-cycle, nuclear thermal propulsion being developed for flight readiness or becoming environmentally acceptable during the next century is extremely low. This realization establishes that chemical propulsion for ET0 launchers will be the technology of choice for at least the next century, just as it has been for the last half century of rocket flight into space. The world s space transportation propulsion requirements have evolved through several phases over the history of the space program, as has been necessitated by missions and systems development, technological capabilities available, and the growth and evolution of the utilization of space for economic, security, and science benefit. Current projections for the continuing evolution of requirements and concepts may show how future space transportation system needs could be addressed. The evolution and projections will be described in detail in this manuscript.

Beaurain, Andre↗

NASA NTRS2012

Optimal Fragmentation and Dispersion of Hazardous Near-Earth Objects

The complex problem of protecting the Earth from the possibility of a catastrophic impact by a hazardous near-Earth object (NEO) has been recently reassessed in [1]. In a letter on NEOs from the White House Office of Science and Technology Policy (OSTP) to the U.S. Senate and Congress in 2010, the White House OSTP strongly recommended that NASA take the lead in conducting research activities for NEO detection, characterization, and deflection technologies. Furthermore, President Obama's new National Space Policy specifically directs NASA to "pursue capabilities, in cooperation with other departments, agencies, and commercial partners, to detect, track, catalog, and characterize NEOs to reduce the risk of harm to humans from an unexpected impact on our planet." The Planetary Defense Task Force of the NASA Advisory Council also recommended that the NASA Office of the Chief Technologist (OCT) begin efforts to investigate asteroid deflection techniques. With national interest growing in the United States, the NEO threat detection and mitigation problem was recently identified as one of NASA's Space Technology Grand Challenges. An innovative solution to NASA's NEO Impact Threat Mitigation Grand Challenge problem was developed through a NIAC Phase I study (9/16/11 - 9/15/12), and it will be further investigated for a NIAC Phase II study (9/10/12 - 9/9/14). Various NEO deflection technologies, including nuclear explosions, kinetic impactors, and slow-pull gravity tractors, have been proposed and examined during the past two decades. Still, there is no consensus on how to reliably deflect or disrupt hazardous NEOs in a timely manner. It is expected that the most probable mission scenarios will have a mission lead time much shorter than 10 years, so the use of nuclear explosives becomes the most feasible method for planetary defense. Direct intercept missions with a short warning time will result in arrival closing velocities of 10-30 kilometers per second with respect to the target asteroid. Given such a large arrival delta V requirement, a rendezvous mission to the target asteroid is infeasible with existing launch vehicles. Furthermore, state-of-the-art penetrating subsurface nuclear explosion technology limits the penetrator's impact velocity to less than approximately 300 meters per second because higher impact velocities prematurely destroy the nuclear fuzing mechanisms. Therefore, significant advances in hypervelocity nuclear interceptor/ penetrator technology must be achieved to enable a last-minute nuclear disruption mission with intercept velocities as high as 30 kilometers per second. Consequently, a HAIV (Hypervelocity Asteroid Intercept Vehicle) mission architecture (Figure 1.1), which blends a hypervelocity kinetic impactor with a subsurface nuclear explosion for optimal fragmentation and dispersion of hazardous NEOs, has been developed through a Phase I study, and it will be further developed and validated through a Phase II study.

Asteroid↗

NASA NTRS2001

Advanced Power and Propulsion: Insuring Human Survival and Productivity in Deep Space Missions

Dr. Chang-Diaz gave an intriguing presentation of his research in advanced rocket propulsion and its relevance for planning and executing crewed deep space explorations. Though not necessarily exclusively Martian, his thrust looks critically at future Mars missions. Initially Dr. Chang-Diaz showed the time constraints of Mars missions due to orbital mechanics and our present chemically powered rocket technology. Since essentially all the energy required to place current generation spacecraft into a Martian trajectory must be expended in the early minutes of a flight, most of such a mission is spent in free-fall drift, captive to the gravitational forces among Earth, the Sun, and Mars. The simple physics of such chemically powered missions requires nearly a year in transit for each direction of a Mars mission. And the optimal orientations of Earth and Mars for rendezvous require further time on or around Mars to await return. These extensions of mission duration place any crew under a three-fold jeopardy: (1) physiological deconditioning (which in some aspects is still unknown and unpreventable), (2) psychological stress, and (3) ionizing radiation. This latter risk is due to exposure of crew members for extended time to the highly unpredictable and potentially lethal radiations of open space. Any gains in shortening mission duration would reap equivalent or greater benefits for these crew concerns. Dr. Chang-Diaz has applied his training and expertise (Ph.D. from Massachusetts Institute of Technology in applied plasma physics) toward development of continuous rocket propulsion which would offer great time advantages in travel, and also more launch options than are now available. He clearly explained the enormous gains from a relatively low thrust accelerative force applied essentially continuously versus the high, but short-lived propulsion of present chemical rockets. In fact, such spacecraft could be powered throughout the mission, accelerating to approximately the midpoint and decelerating during the latter half. This would not only provide some level of gravity (acceleration) throughout the mission but also allow very high velocities to be achieved, thus saving many months of travel time. In proposing the design of such a spacecraft propulsion system, Dr. Chang-Diaz was quick to acknowledge the need for a large power source, which undoubtedly must be nuclear fueled at the solar distances involved. He calls his system the Variable Specific Impulse Magnetoplasma Rocket (VASIMR). The other major ingredient is a mass (deuterium, which could also function as a radiation shield for crews) for energizing into the ultra hot, high velocity exhaust plasma. He foresees models now functional in the laboratory soon to be tested in space. In fact, some of these concepts have already been tried there. His optimism and determination would have operational rockets in the next decades.

Chang-Diaz, Franklin R.↗

NASA NTRS2009

Stochastic Formal Correctness of Numerical Algorithms

We provide a framework to bound the probability that accumulated errors were never above a given threshold on numerical algorithms. Such algorithms are used for example in aircraft and nuclear power plants. This report contains simple formulas based on Levy's and Markov's inequalities and it presents a formal theory of random variables with a special focus on producing concrete results. We selected four very common applications that fit in our framework and cover the common practices of systems that evolve for a long time. We compute the number of bits that remain continuously significant in the first two applications with a probability of failure around one out of a billion, where worst case analysis considers that no significant bit remains. We are using PVS as such formal tools force explicit statement of all hypotheses and prevent incorrect uses of theorems.

Daumas, Marc↗

NASA NTRS1996

Second International Airborne Remote Sensing Conference and Exhibition

The conference provided four days of displays and scientific presentations on applications, technology, a science of sub-orbital data gathering and analysis. The twelve displayed aircraft equipped with sophisticated instrumentation represented a wide range of environmental and reconnaissance missions,including marine pollution control, fire detection, Open Skies Treaty verification, thermal mapping, hydrographical measurements, military research, ecological and agricultural observations, geophysical research, atmospheric and meterological observations, and aerial photography. The U.S. Air Force and the On-Site Inspection Agency displayed the new Open Skies Treaty verification Boeing OC 135B that promotes international monitoring of military forces and activities. SRl's Jetstream uses foliage and ground penetrating SAR for forest inventories, toxic waste delineation, and concealed target and buried unexploded ordnance detection. Earth Search Sciences's Gulfstream 1 with prototype miniaturized airborne hyperspectral imaging equipment specializes in accurate mineral differentiation, low-cost hydrocarbon exploration, and nonproliferation applications. John E. Chance and the U.S. Army Corps of Engineers displayed the Bell 2 helicopter with SHOALS that performs hydrographic surveying of navigation projects, coastal environment assessment, and nautical charting surveys. Bechtel Nevada and U.S. DOE displayed both the Beech King AIR B-200 platform equipped to provide first response to nuclear accidents and routine environmental surveillance, and the MBB BO-105 helicopter used in spectral analysis for environmental assessment and military appraisal. NASA Ames Research Center's high-altitude Lockheed ER-2 assists in earth resources monitoring research in atmospheric chemistry, oceanography, and electronic sensors; ozone and greenhouse studies and satellite calibration and data validation. Ames also showcased the Learjet 24 Airborne Observatory that completed missions in Venus cloud cover analysis, Quadantid meteor shower studies, extra-solar far infrared ionic structure lines measurement, Cape Kennedy launch support, and studies in air pollution, The Products and Services Exhibit showcased new sensor and image processing technologies, aircraft data collection services, unmanned vehicle technology, platform equipment, turn-key services, software a workstations, GPS services, publications, and processing and integration systems by 58 exhibitors. The participation of aircraft users and crews provided unique dialogue between those who plan data collection a operate the remote sensing technology, and those who supply the data processing and integration equipment. Research results using hyperspectral imagery, radar and optical sensors, lidar, digital aerial photography, a integrated systems were presented. Major research and development programs and campaigns we reviewed, including CNR's LARA Project and European Space Agency's 1991-1995 Airborne Campaign. The pre-conference short courses addressed airborne video, photogrammetry, hyperspectral data analysis, digital orthophotography, imagery and GIS integration, IFSAR, GPS, and spectrometer calibration.

Source record↗

NASA NTRS2003

Large-Eddy Simulation of Conductive Flows at Low Magnetic Reynolds Number

In this paper we study the LES method with dynamic procedure in the context of conductive flows subject to an applied external magnetic field at low magnetic Reynolds number R(sub m). These kind of flows are encountered in many industrial applications. For example, in the steel industry, applied magnetic fields can be used to damp turbulence in the casting process. In nuclear fusion devices (Tokamaks), liquid-lithium flows are used as coolant blankets and interact with the surrounding magnetic field that drives and confines the fusion plasma. Also, in experimental facilities investigating the dynamo effect, the flow consists of liquid-sodium for which the Prandtl number and, as a consequence, the magnetic Reynolds number is low. Our attention is focused here on the case of homogeneous (initially isotropic) decaying turbulence. The numerical simulations performed mimic the thought experiment described in Moffatt in which an initially homogeneous isotropic conductive flow is suddenly subjected to an applied magnetic field and freely decays without any forcing. Note that this flow was first studied numerically by Schumann. It is well known that in that case, extra damping of turbulence occurs due to the Joule effect and that the flow tends to become progressively independent of the coordinate along the direction of the magnetic field. Our comparison of filtered direct numerical simulation (DNS) predictions and LES predictions show that the dynamic Smagorinsky model enables one to capture successfully the flow with LES, and that it automatically incorporates the effect of the magnetic field on the turbulence. Our paper is organized as follows. In the next section we summarize the LES approach in the case of MHD turbulence at low R(sub m) and recall the definition of the dynamic Smagorinsky model. In Sec. 3 we describe the parameters of the numerical experiments performed and the code used. Section 4 is devoted to the comparison of filtered DNS results and LES results. Conclusions are presented in Sec. 5.

Knaepen, B.↗

NASA NTRS2011

Phaeton Mast Dynamics: On-Orbit Characterization of Deployable Masts

The PMD instrument is a set of three custom-designed triaxial accelerometer systems designed specifically to detect and characterize the modal dynamics of deployable masts in orbit. The instrument was designed and built as a payload for the NuSTAR spacecraft, but it is now sponsored by the Air Force Research Laboratory's DSX project. It can detect acceleration levels from 1 micro gram to 0.12g over a frequency range of 0.1Hz to 30Hz, the results of which can support future modeling and designing of deployable mast structures for space. This paper details the hardware architecture and design, calibration test and results, and current status of the PMD instrument.

Phaeton Mast Dynamics (PMD)↗

NASA NTRS2008

Flow Components in a NaK Test Loop Designed to Simulate Conditions in a Nuclear Surface Power Reactor

A test loop using NaK as the working fluid is presently in use to study material compatibility effects on various components that comprise a possible nuclear reactor design for use on the lunar surface. A DC electromagnetic (EM) pump has been designed and implemented as a means of actively controlling the NaK flow rate through the system and an EM flow sensor is employed to monitor the developed flow rate. These components allow for the matching of the flow rate conditions in test loops with those that would be found in a full-scale surface-power reactor. The design and operating characteristics of the EM pump and flow sensor are presented. In the EM pump, current is applied to a set of electrodes to produce a Lorentz body force in the fluid. A measurement of the induced voltage (back-EMF) in the flow sensor provides the means of monitoring flow rate. Both components are compact, employing high magnetic field strength neodymium magnets thermally coupled to a water-cooled housing. A vacuum gap limits the heat transferred from the high temperature NaK tube to the magnets and a magnetically-permeable material completes the magnetic circuit. The pump is designed to produce a pressure rise of 5 psi, and the flow sensor's predicted output is roughly 20 mV at the loop's nominal flow rate of 0.5 GPM.

Polzin, Kurt A.↗

NASA NTRS2011

Highly Accurate Quartic Force Fields, Vibrational Frequencies, and Spectroscopic Constants for Cyclic and Linear C3H3(+)

High levels of theory have been used to compute quartic force fields (QFFs) for the cyclic and linear forms of the C H + molecular cation, referred to as c-C H + and I-C H +. Specifically the 33 3333 singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations, CCSD(T), has been used in conjunction with extrapolation to the one-particle basis set limit and corrections for scalar relativity and core correlation have been included. The QFFs have been used to compute highly accurate fundamental vibrational frequencies and other spectroscopic constants using both vibrational 2nd-order perturbation theory and variational methods to solve the nuclear Schroedinger equation. Agreement between our best computed fundamental vibrational frequencies and recent infrared photodissociation experiments is reasonable for most bands, but there are a few exceptions. Possible sources for the discrepancies are discussed. We determine the energy difference between the cyclic and linear forms of C H +, 33 obtaining 27.9 kcal/mol at 0 K, which should be the most reliable available. It is expected that the fundamental vibrational frequencies and spectroscopic constants presented here for c-C H + 33 and I-C H + are the most reliable available for the free gas-phase species and it is hoped that 33 these will be useful in the assignment of future high-resolution laboratory experiments or astronomical observations.

Huang, Xinchuan↗