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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Ro-vibrational Spectroscopy of 2,5-Norbornadiene between 400 and 850 cm-1

Rotationally-resolved infrared absorption spectra of the two lowest-energy fundamental bands for each of the three infrared active symmetry species of 2,5-norbornadiene (C2v point group symmetry; asymmetry parameter ? = -0.2203), ?11 (a1), ?12(a1), ?28(b1), ?29(b1), ?38(b2), and ?39(b2), have been measured, assigned and fit to a semi-rigid rotor Hamiltonian to produce a set of spectroscopic constants for each band. The fit band centers are ?11 (a1), c-type transitions, 728.852357(3) cm-1; ?12 (a1), c-type transitions, 417.31604(1) cm-1; ?28 (b1), a-type transitions, 656.719741(3) cm-1; ?29 (b1), a-type transitions, 500.31425(1) cm-1; ?38 (b2), b-type transitions, 800.82243(2) cm-1; and ?39 (b2), b-type transitions, 539.23110(6) cm-1. Using ground state combination differences from the ?11 and ?28 bands and previously published microwave data, an improved set of ground state spectroscopic constants were fit for the parent isotopologue of the molecule. This research was conducted at the Pacific Northwest National Laboratory (PNNL), which is operated by Battelle Memorial Institute for the Department of Energy (DOE) under Contract No. DE-AC05-76RL01830.

Sams, R L.↗
NASA NTRS2022

GNSS-RO Deep Refraction Signals from Moist Marine Atmospheric Boundary Layer (MABL)

The marine atmospheric boundary layer (MABL) has a profound impact on sensible heat and moisture exchanges between the surface and the free troposphere. The goal of this study is to develop an alternative technique for retrieving MABL-specific humidity (q) using GNSS-RO data in deep-refracted signals. The GNSS-RO signal amplitude (i.e., signal-to-noise ratio or SNR) at the deep straight-line height (H(SL)) was been found to be strongly impacted by water vapor within the MABL. This study presents a statistical analysis to empirically relate the normalized SNR (S(RO)) at deep HSL to the MABL q at 950 hPa (~400 m). When compared to the ERA5 reanalysis data, a good linear q–S(RO) relationship is found with the deep H(SL) S(RO) data, but careful treatments of receiver noise, SNR normalization, and receiver orbital altitude are required. We attribute the good q–S(RO) correlation to the strong refraction from a uniform, horizontally stratiform and dynamically quiet MABL water vapor layer. Ducting and diffraction/interference by this layer help to enhance the S(RO) amplitude at deep H(SL). Potential MABL water vapor retrieval can be further developed to take advantage of a higher number of S(RO) measurements in the MABL compared to the Level-2 products. A better sampled diurnal variation of the MABL q is demonstrated with the S(RO) data over the Southeast Pacific (SEP) and the Northeast Pacific (NEP) regions, which appear to be consistent with the low cloud amount variations reported in previous studies.

diurnal variation↗
DOE OSTI2022

Bimolecular Peroxy Radical (RO 2 ) Reactions and Their Relevance in Radical Initiated Oxidation of Hydrocarbons

The kinetics of peroxy radical (RO 2 ) reactions have been of long-standing interest in atmospheric and combustion chemistry. Nevertheless, the lack of kinetic studies at higher temperatures for their reactions with other radicals such as OH has precluded the inclusion of this class of reactions in detailed kinetics models developed for combustion applications. In this work, guided by the limited room temperature experimental studies on selected alkyl-peroxy radicals and literature theoretical kinetics on the prototypical CH 3 O 2 + OH system, we have performed parametric studies on the effect of uncertainties in the rate coefficients and branching ratios to potential product channels for RO 2 + OH reactions at higher temperatures. Literature kinetics models were used to simulate autoignition delays, laminar flame speeds, and speciation profiles in flow and stirred reactors for a variety of common combustion-relevant fuels. Inclusion of RO 2 + OH reactions was found to retard autoignition in fuel-lean (φ = 0.5) mixtures of ethane and dimethyl ether in air. The observed effects were noticeably more pronounced in ozone-enriched combustion of ethane and dimethyl ether. The simulations also examined the influence of ozone doping levels, pressures, and equivalence ratios for both ethane and dimethyl ether oxidation. Sensitivity and flux analyses revealed that the RO 2 + OH reaction is a significant sink of RO 2 radicals at the early stage of autoignition, affecting fuel oxidation through RO 2 ↔ QOOH, RO 2 ↔ alkene + HO 2 , or RO 2 + HO 2 ↔ ROOH + O 2 . Additionally, the kinetic stability of the trioxide formed from RO 2 + OH reactions was investigated using master equation analyses. Last, we discuss other bimolecular reactions that are missing in literature kinetics models but are relevant to hydrocarbon oxidation initiated by external radical sources (plasma-enhanced, ozone-enriched combustion, etc.). In conclusion, the present simulations provide a strong motivation for better characterizing the bimolecular kinetics of peroxy radicals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Impacts from Assimilating Large Volumes of GNSS Radio Occultation (RO) Observations during ROMEX in NASA’s Global Earth Observing System

The GNSS Radio Occultation (RO) Modeling Experiment (ROMEX) seeks to quantify the benefit of the increasing quantity of RO observations available for use in operational numerical weather prediction (NWP) systems and products. ROMEX includes participation from multiple operational NWP centers and NWP models, among them are NASA’s Global Earth Observing System (GEOS) model produced and run at the Global Modeling and Assimilation Office (GMAO). The design of the numerical experiments core to ROMEX include: 1) a control model run that includes all the RO observations currently used operationally with the sole exception of those from commercial sources and 2) a ROMEX model run that adds to the control over 25 thousand additional RO profiles per day from commercial RO providers, with both experiments run over the three-month period of September through November 2022. The ROMEX model run greatly augments the relatively small subset of the currently available commercial RO profiles which have been purchased for routine use in operational NWP by the various NWP centers. While this smaller subset of commercial RO profiles currently used in operations has been shown to have a positive impact on NWP forecasts, the additional impact from the ROMEX RO dataset has yet to be determined and is the focus of ROMEX. Results from GEOS are presented, including the impact on both analyses and forecasts over the study period and statistics using the forecast sensitivity-based observation impact (FSOI) method. The impact from varying the method of quality control and specifying the observation uncertainty for RO observations within the GEOS data assimilation system is also examined.

Michael J Murphy↗
DOE OSTI2024

HERO WEC V1 Upgrades - SolidWorks Models (WEC, RO System, and Submersible Pump Housing)

The attached zip files include SolidWorks pack-and-go assemblies of NREL's HERO WEC (hydraulic and electric reverse osmosis wave energy converter), the reverse osmosis (RO) assembly, and the submersible pump assembly that is used to provide flow to the RO assembly in the electric configuration. These 3 models were upgraded in 2023 from their baseline models. The HERO WEC model does not include all aspects of the design (i.e. RO system, electrical enclosure, hose, cable), it only includes the WEC and PTO (power take-off) design. This model supersedes the old MHKDR model submission, linked below. The RO model file includes a SolidWorks (version 2023) pack-and-go assembly of the RO assembly that was used for HERO WEC as it was upgraded in 2023. This model ONLY includes the RO assembly and not the WEC, hoses, etc. The submersible pump enclosure model includes a SolidWorks (version 2023) pack-and-go assembly of the submersible pump assembly that is used to provide flow to the RO assembly in the electric configuration HERO WECas it was upgraded in 2023. This model ONLY includes the submersible pump assembly and not the WEC, RO system, hoses, etc. This work has been developed by the National Renewable Energy Laboratory, operated by Alliance for Sustainable Energy, LLC, for the U.S. Department of Energy (DOE) under Contract No. DE-AC36-08GO28308. Funding provided U.S. Department of Energy Office of Energy Efficiency and Renewable Energy Water Power Technologies Office.

16 TIDAL AND WAVE POWER↗
DOE OSTI2015

SU-E-T-780: Use Robustness Optimization (RO) Method to Improve the Planning Efficiency for Pencil Beam Scanning Cranial Spinal Irradiation

Purpose: We evaluate the feasibility of using robustness optimization (RO) function to improve the planning efficiency of pencil beam scanning (PBS) craniospinal irradiation (CSI) with gradient matching technique. Methods: A CSI patient was planned with 2 lateral brain fields and 4 posterior fields to cover the entire spine to maximal field of 24 cm × 20 cm on a compact PBS gantry, ProteusONE. CSI plans were generated using traditional volumetric gradient dose optimization (VGDO) and robustness optimization (RO) method respectively. In traditional VGDO, besides the sectioned spine target volumes, gradient volume (GV) were generated as 4 equally spaced structures e.g. 80%, 60%, 40%, and 20% of prescription dose. In RO method, only sectioned spine target volumes with an overlap of 4cm were created. In the robustness optimization settings, 5mm uncertainty in superior and inferior direction was defined for auto gradient optimization. Dosimetric metrics of conformity number (CN), homogeneity index (HI), and maximal cord doses were compared in Raystation version 4.6.100.6. Results: In VGDO method, total 16 GV structures and five 100% dose level target structures were contoured compared to total 5 target structures in RO method which saves 30 min in contour. With the same PTV coverage (95% volume receive 30.6Gy prescription dose), maximum cord dose is 32.64Gy in VGDO and 31.94Gy in RO. HI is 1.03 and 1.04 for VGDO and RO respectively. CN is 0.93 and 0.94 for VGDO and RO respectively. Conclusions: The dosimetric comparison demonstrated both methods are equivalent in terms of plan quality. With robust optimization for CSI gradient matching, it efficiently reduces the amount of planning target contour structure by factor of 4 and thus improves the planning efficiency especially for 4 or more gradient junction area.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Carbon sequestration of steel slag and carbonation for activating RO phase

Carbonation of Ca/Mg minerals in industrial alkaline residues is a technology to sequester CO{sub 2} and reduce its emissions to the atmosphere. In this work, BSE-EDS were used to determine the mineral phase in steel slag; compositions of RO phase were identified and simulated. The carbon sequestration of steel slag was studied, and RO phase was activated by carbonation. Result shows that the amount of CO{sub 2} sequestered in steel slag and RO phase increases as carbonation time increases. Under autoclaving condition, the hydration ratio of MgO in RO phase was 20.10%. Through carbonation, up to 58.83% of MgO in RO phase can be converted into MgCO{sub 3}, and the activation of RO phase by carbonation was manifested. The mechanical properties and volume stability of carbonated steel slag were improved, proving that the positive effect of carbonation on steel slag when applied in cement and cementitious materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A fully ro-vibrationally resolved corona model for the molecular hydrogen Fulcher-𝛼 system

A ro-vibrationally resolved corona model for the molecular hydrogen Fulcher-𝛼 transition based on the Yacora solver is introduced. The model couples 1365 ro-vibrational levels of the 𝑋 1 ⁢𝛴$^+_𝑔$, 𝑑 3⁢ 𝛱 𝑢 and 𝑎 3 ⁢𝛴$^+_𝑔$ states via electron impact excitation from the ground state into the 𝑑 3⁢ 𝛱 𝑢 state and subsequent spontaneous emission into the 𝑎 3 ⁢𝛴$+_𝑔$ state. For the process of electron impact excitation a set of 45260 fully ro-vibrationally resolved cross sections calculated with the molecular convergent close-coupling (MCCC) method in the adiabatic-nuclei formulation is applied. The MCCC cross sections are compared with results of a scaling method used in other works, demonstrating the need for dedicated ro-vibrationally resolved cross sections. By post-processing the model output, entire Fulcher spectra can be simulated. These spectra are benchmarked with measurements from an inductively coupled plasma discharge at a pressure between 1.1–10 Pa and a RF power of 700 W. The model results agree very well with the experiment both in relative shape and in absolute value. A non-ro-vibrationally resolved, purely electronically resolved collisional radiative model for molecular hydrogen (including further states and reaction channels) is applied to investigate the validity of the corona approximation for the benchmark plasmas and the relevance of possible process extensions of the corona model. Furthermore, the influence of collisional quenching, autoionization and predissociation is discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Quantum calculation of inelastic co collisions with H. III. Rate coefficients for RO-vibrational transitions

We present calculated rate coefficients for ro-vibrational transitions of CO in collisions with H atoms for a gas temperature range of 10 K ≤ T ≤ 3000 K, based on the recent three-dimensional ab initio H–CO interaction potential of Song et al. Rate coefficients for ro-vibrational v=1,j=0−30→v{sup ′}=0,j{sup ′} transitions were obtained from scattering cross sections previously computed with the close-coupling (CC) method by Song et al. Combining these with the rate coefficients for vibrational v=1−5→v{sup ′}<v quenching obtained with the infinite-order sudden approximation, we propose a new extrapolation scheme that yields the rate coefficients for ro-vibrational v=2−5,j=0−30→v{sup ′},j{sup ′} de-excitation. Cross sections and rate coefficients for ro-vibrational v=2,j=0−30→v{sup ′}=1,j{sup ′} transitions calculated with the CC method confirm the effectiveness of this extrapolation scheme. Our calculated and extrapolated rates are very different from those that have been adopted in the modeling of many astrophysical environments. The current work provides the most comprehensive and accurate set of ro-vibrational de-excitation rate coefficients for the astrophysical modeling of the H–CO collision system. The application of the previously available and new data sets in astrophysical slab models shows that the line fluxes typically change by 20%–70% in high temperature environments (800 K) with an H/H{sub 2} ratio of 1; larger changes occur for lower temperatures.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2022

Global GNSS-RO Electron Density in the Lower Ionosphere

Lack of instrument sensitivity to low electron density (Ne) concentration makes it difficult to measure sharp Ne vertical gradients (four orders of magnitude over 30 km) in the D/E-region. A robust algorithm is developed to retrieve global D/E-region Ne from the high-rate GNSS radio occultation (RO) data, to improve spatio-temporal coverage using recent SmallSat/CubeSat constellations.The new algorithm removes F-region contributions in the RO excess phase profile by fitting a linear function to the data below the D-region.The new GNSS-RO observations reveal many interesting features in the diurnal, seasonal, solar-cycle, and magnetic-field-dependent variations in the Ne morphology. While the D/E-region Ne is a function of solar zenith angle (c), it exhibits strong latitudinal variations for the same c with a distribution asymmetric about noon. In addition, large longitudinal variations are observed along the same magnetic field pitch angle. The summer-midlatitude Ne and sporadic-E(Es) show a distribution similar to each other. The distribution of auroral electron precipitation correlates better with the pitch angle from the magnetosphere than from one at100 km. Finally, anew TEC retrieval technique is developed for the high-rate RO data with a top reaching at least 120 km. For better characterization of the E-to-F transition in Ne and more accurate TEC retrievals, it is recommended to have all GNSS-RO acquisition routinely up to 220 km.

GNSS radio occultation↗
DOE OSTI2015

TU-CD-BRD-00: Incident Learning / RO-ILS

It has long been standard practice in radiation oncology to report internally when a patient’s treatment has not gone as planned and to report events to regulatory agencies when legally required. Most potential errors are caught early and never affect the patient. Quality assurance steps routinely prevent errors from reaching the patient, and these “near misses” are much more frequent than treatment errors. A growing number of radiation oncology facilities have implemented incident learning systems to report and analyze both errors and near misses. Using the term “incident learning” instead of “event reporting” emphasizes the need to use these experiences to change the practice and make future errors less likely and promote an educational, non-punitive environment. There are challenges in making such a system practical and effective. Speakers from institutions of different sizes and practice environments will share their experiences on how to make such a system work and what benefits their clinics have accrued. Questions that will be addressed include: How to create a system that is easy for front line staff to access How to motivate staff to report How to promote the system as positive and educational and not punitive or demeaning How to organize the team for reviewing and responding to reports How to prioritize which reports to discuss in depth How not to dismiss the rest How to identify underlying causes How to design corrective actions and implement change How to develop useful statistics and analysis tools How to coordinate a departmental system with a larger risk management system How to do this without a dedicated quality manager Some speakers’ experience is with in-house systems and some will share experience with the AAPM/ASTRO national Radiation Oncology Incident Learning System (RO-ILS). Reports intended to be of value nationally need to be comprehensible to outsiders; examples of useful reports will be shown. There will be ample time set aside for audience members to contribute to the discussion. Learning Objectives: Learn how to promote the use of an incident learning system in a clinic. Learn how to convert “event reporting” into “incident learning”. See examples of practice changes that have come out of learning systems. Learn how the RO-ILS system can be used as a primary internal learning system. Learn how to create succinct, meaningful reports useful to outside readers. Gary Ezzell chairs the AAPM committee overseeing RO-ILS and has received an honorarium from ASTRO for working on the committee reviewing RO-ILS reports. Derek Brown is a director of http://TreatSafely.org . Brett Miller has previously received travel expenses and an honorarium from Varian. Phillip Beron has nothing to report.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

TU-CD-BRD-04: UCLA Experience, with Focus On Developing Metrics and Using RO-ILS

It has long been standard practice in radiation oncology to report internally when a patient’s treatment has not gone as planned and to report events to regulatory agencies when legally required. Most potential errors are caught early and never affect the patient. Quality assurance steps routinely prevent errors from reaching the patient, and these “near misses” are much more frequent than treatment errors. A growing number of radiation oncology facilities have implemented incident learning systems to report and analyze both errors and near misses. Using the term “incident learning” instead of “event reporting” emphasizes the need to use these experiences to change the practice and make future errors less likely and promote an educational, non-punitive environment. There are challenges in making such a system practical and effective. Speakers from institutions of different sizes and practice environments will share their experiences on how to make such a system work and what benefits their clinics have accrued. Questions that will be addressed include: How to create a system that is easy for front line staff to access How to motivate staff to report How to promote the system as positive and educational and not punitive or demeaning How to organize the team for reviewing and responding to reports How to prioritize which reports to discuss in depth How not to dismiss the rest How to identify underlying causes How to design corrective actions and implement change How to develop useful statistics and analysis tools How to coordinate a departmental system with a larger risk management system How to do this without a dedicated quality manager Some speakers’ experience is with in-house systems and some will share experience with the AAPM/ASTRO national Radiation Oncology Incident Learning System (RO-ILS). Reports intended to be of value nationally need to be comprehensible to outsiders; examples of useful reports will be shown. There will be ample time set aside for audience members to contribute to the discussion. Learning Objectives: Learn how to promote the use of an incident learning system in a clinic. Learn how to convert “event reporting” into “incident learning”. See examples of practice changes that have come out of learning systems. Learn how the RO-ILS system can be used as a primary internal learning system. Learn how to create succinct, meaningful reports useful to outside readers. Gary Ezzell chairs the AAPM committee overseeing RO-ILS and has received an honorarium from ASTRO for working on the committee reviewing RO-ILS reports. Derek Brown is a director of http://TreatSafely.org . Brett Miller has previously received travel expenses and an honorarium from Varian. Phillip Beron has nothing to report.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2017

New Global Electron Density Observations from GPS-RO in the D- and E-Region Ionosphere

A novel retrieval technique is developed for electron density (N(sub e)) in the D- and E-region (80-120 km) using the high-quality 50-Hz GPS radio occultation (GPS-RO) phase measurements. The new algorithm assumes a slow, linear variation in the F-region background when the GPS-RO passes through the D- and E-region, and extracts the N(sub e) profiles at 80-130 km from the phase advance signal caused by N(sub e). Unlike the conventional Abel function, the new approach produces a sharp N(sub e) weighting function in the lower ionosphere, and the N(sub e) retrievals are in good agreement with the IRI (International Reference Ionosphere) model in terms of monthly maps, zonal means and diurnal variations. The daytime GPS-RO N(sub e) profiles can be well characterized by the alpha-Chapman function of three parameters (N(sub mE), h(sub mE) and H), showing that the bottom of E-region is deepening and sharpening towards the summer pole. At high latitudes the monthly GPS-RO N(sub e) maps at 80-120 km reveal clear enhancement in the auroral zones, more prominent at night, as a result of energetic electron precipitation (EEP) from the outer radiation belt. The D-/E-region auroral N(sub e) is strongly correlated with K(sub p) on a daily basis. The new N(sub e) data allow further comprehensive analyses of the sporadic E (E(sub s)) phenomena in connection with the background N(sub e) in the E-region. The layered (2-10 km) and fluctuated (less than 2 km) E(sub s) components, namely N(sub e_Layer) than N(sub e_Pert), are extracted with respect to the background N( sub e_Region) on a profile-by-profile basis. The N(sub e_Layer) component has a strong but highly-refined peak at approximately 105 km, with an amplitude smaller than N(sub e_Region) approximately by an order of magnitude. The N(sub e_Pert) component, which was studied extensively in the past, is approximately 2 orders of magnitude weaker than N(sub e_Layer). Both N(sub e_Layer) and N(sub e_Pert) are subject to significant diurnal and semidiurnal variations, showing downward progression with local time in amplitude. The 11-year solar cycle dominates the N(sub e) interannual variations, showing larger N(sub e_Region) and N(sub e_Layer) but smaller N(sub e_Pert) amplitudes in the solar maximum years. Enhanced Ne profiles are often observed in the polar winter, showing good correlation with solar proton events (SPEs) and geomagnetic activity. The new methodology offers great potential for retrieving low N(sub e) in the D-region, where radio propagation and communication blackouts can occur due to enhanced ionization. For space weather applications it is recommended for GPSRO operations to raise the top of high-rate data acquisition to approximately 140 km in the future.

GSP-R↗
NASA NTRS2020

Ionospheric S4 Scintillations From GNSS Radio Occultation (RO) at Slant Path

Ionospheric scintillation can significantly degrade the performance and the usability of space‐based communication and navigation signals. Characterization and prediction of ionospheric scintillation can be made from the Global Navigation Satellite System (GNSS) radio occultation (RO) technique using the measurement from a deep slant path where the RO tangent height (ht) is far below the ionospheric sources. In this study, the L–band S4 from the RO measurements at ht = 30 km is used to infer the amplitude scintillation on the ground. The analysis of global RO data at ht = 30 km shows that sporadic–E (Es), equatorial plasma bubbles (EPBs), and equatorial spread–F (ESF) produce most of the significant S4 enhancements, although the polar S4 is generally weak. The enhanced S4 is a strong function of local time and magnetic dip angle. The Es–induced daytime S4 tends to have a negative correlation with the solar cycle at low latitudes but a positive correlation at high latitudes. The nighttime S4 is dominated by a strong semiannual variation at low latitudes.

GPS radio occultation↗
DOE OSTI2020

Theoretical Treatment of the Coriolis Effect Using Hyperspherical Coordinates, with Application to the Ro-Vibrational Spectrum of Ozone

Here, several alternative methods for the description of the interaction between rotation and vibration are compared and contrasted using hyperspherical coordinates for a triatomic molecule. These methods differ by the choice of the z -axis and by the assumption of a prolate or oblate rotor shape of the molecule. For each case, a block-structure of the rotational–vibrational Hamiltonian matrix is derived and analyzed, and the advantages and disadvantages of each method are made explicit. This theory is then employed to compute ro-vibrational spectra of singly substituted ozone; roughly, 600 vibrational states of 16 O 18 O 16 O and 16 O 16 O 18 O isomers combined, with rotational excitations up to J = 5 and both inversion parities (21600 coupled ro-vibrational states in total). Splittings between the states of different parities, so-called K -doublings, are calculated and analyzed. The roles of the asymmetric-top rotor term and the Coriolis coupling term are determined individually, and it is found that they both affect these splittings, but in the opposite directions. Thus, the two effects partially cancel out, and the residual splittings are relatively small. Energies of the ro-vibrational states reported in this work for 16 O 18 O 16 O and 16 O 16 O 18 O are in excellent agreement with literature (available for low-vibrational excitation). New data obtained here for the highly excited vibrational states enable the first systematic study of the Coriolis effect in symmetric and asymmetric isotopomers of ozone.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Understanding nuclear motions in molecules: Derivation of Eckart frame ro-vibrational Hamiltonian operators via a gateway Hamiltonian operator

A new ro-vibrational Hamiltonian operator, named gateway Hamiltonian operator, with exact kinetic energy term, T-hat, is presented. It is in the Eckart frame and it is of the same form as Watson’s normal coordinate Hamiltonian. However, the vibrational coordinates employed are not normal coordinates. The new Hamiltonian is shown to provide easy access to Eckart frame ro-vibrational Hamiltonians with exact T-hat given in terms of any desired set of vibrational coordinates. A general expression of the Eckart frame ro-vibrational Hamiltonian operator is given and some of its properties are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Quantum scattering calculations for ro-vibrational de-excitation of CO by hydrogen atoms

We present quantum-mechanical scattering calculations for ro-vibrational relaxation of carbon monoxide (CO) in collision with hydrogen atoms. Collisional cross sections of CO ro-vibrational transitions from v = 1, j = 0 − 30 to v′ = 0, j′ are calculated using the close coupling method for collision energies between 0.1 and 15 000 cm{sup −1} based on the three-dimensional potential energy surface of Song et al. [J. Phys. Chem. A 117, 7571 (2013)]. Cross sections of transitions from v = 1, j ≥ 3 to v′ = 0, j′ are reported for the first time at this level of theory. Also calculations by the more approximate coupled states and infinite order sudden (IOS) methods are performed in order to test the applicability of these methods to H–CO ro-vibrational inelastic scattering. Vibrational de-excitation rate coefficients of CO (v = 1) are presented for the temperature range from 100 K to 3000 K and are compared with the available experimental and theoretical data. All of these results and additional rate coefficients reported in a forthcoming paper are important for including the effects of H–CO collisions in astrophysical models.

74 ATOMIC AND MOLECULAR PHYSICS↗