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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Determining diffusion coefficients of ionic liquids by means of field cycling nuclear magnetic resonance relaxometry

Field Cycling Nuclear Magnetic Resonance (FC NMR) relaxation studies are reported for three ionic liquids: 1-ethyl-3- methylimidazolium thiocyanate (EMIM-SCN, 220–258 K), 1-butyl-3-methylimidazolium tetrafluoroborate (BMIM-BF{sub 4}, 243–318 K), and 1-butyl-3-methylimidazolium hexafluorophosphate (BMIM-PF{sub 6}, 258–323 K). The dispersion of {sup 1}H spin-lattice relaxation rate R{sub 1}(ω) is measured in the frequency range of 10 kHz–20 MHz, and the studies are complemented by {sup 19}F spin-lattice relaxation measurements on BMIM-PF{sub 6} in the corresponding frequency range. From the {sup 1}H relaxation results self-diffusion coefficients for the cation in EMIM-SCN, BMIM-BF{sub 4}, and BMIM-PF{sub 6} are determined. This is done by performing an analysis considering all relevant intra- and intermolecular relaxation contributions to the {sup 1}H spin-lattice relaxation as well as by benefiting from the universal low-frequency dispersion law characteristic of Fickian diffusion which yields, at low frequencies, a linear dependence of R{sub 1} on square root of frequency. From the {sup 19}F relaxation both anion and cation diffusion coefficients are determined for BMIM-PF{sub 6}. The diffusion coefficients obtained from FC NMR relaxometry are in good agreement with results reported from pulsed- field-gradient NMR. This shows that NMR relaxometry can be considered as an alternative route of determining diffusion coefficients of both cations and anions in ionic liquids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Vibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coronene

We performed a combined experimental and theoretical study of the C1s Near-Edge X-ray Absorption Fine-Structure (NEXAFS) spectroscopy and X-ray Photoelectron Spectroscopy in the gas phase of two polycyclic aromatic hydrocarbons (phenanthrene and coronene), typically formed in combustion reactions. In the NEXAFS of both molecules, a double-peak structure appears in the C1s → LUMO region, which differ by less than 1 eV in transition energies. The vibronic coupling is found to play an important role in such systems. It leads to weakening of the lower-energy peak and strengthening of the higher-energy one because the 0 − n (n > 0) vibrational progressions of the lower-energy peak appear in nearly the same region of the higher-energy peak. Vibrationally resolved theoretical spectra computed within the Frank-Condon (FC) approximation and linear coupling model agree well with the high-resolution experimental results. We find that FC-active normal modes all correspond to in-plane vibrations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Exchange bias effect in Ti doped nanocrystalline SrFeO{sub 3-δ}

Materials of Ti doped nanocrystalline SrFeO{sub 3-δ} were synthesized through solid state reaction. Detailed magnetization measurements were carried out in zero field cooled (ZFC) and field cooled (FC) conditions. Compounds of SrFe{sub 1-x}Ti{sub x}O{sub 3-δ} (x = 0.1 to 0.3) are found to be spin glass and parent compound is a helical antiferromagnet. Non magnetic Ti{sup 4+} reduces the strength of exchange interactions and the curvature of hysteresis is changed towards concave nature. Exchange bias is observed below the peak temperature (irreversibility in magnetization (T{sub Irr})) in ZFC-FC of SrFe{sub 1-x}Ti{sub x}O{sub 3-δ} (x = 0 to 0.3). The coercivity and exchange bias field values are found to be decreases with increase in temperature. Observed exchange bias effect is attributed to competition between antiferromagnetic superexchange and ferromagnetic double exchange interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Ground and excited states of zinc phthalocyanine, zinc tetrabenzoporphyrin, and azaporphyrin analogs using DFT and TDDFT with Franck-Condon analysis

The electronic structure of eight zinc-centered porphyrin macrocyclic molecules are investigated using density functional theory for ground-state properties, time-dependent density functional theory (TDDFT) for excited states, and Franck-Condon (FC) analysis for further characterization of the UV-vis spectrum. Symmetry breaking was utilized to find the lowest energy of the excited states for many states in the spectra. To confirm the theoretical modeling, the spectroscopic result from zinc phthalocyanine (ZnPc) is used to compare to the TDDFT and FC result. After confirmation of the modeling, five more planar molecules are investigated: zinc tetrabenzoporphyrin (ZnTBP), zinc tetrabenzomonoazaporphyrin (ZnTBMAP), zinc tetrabenzocisdiazaporphyrin (ZnTBcisDAP), zinc tetrabenzotransdiazaporphyrin (ZnTBtransDAP), and zinc tetrabenzotriazaporphyrin (ZnTBTrAP). The two latter molecules are then compared to their phenylated sister molecules: zinc monophenyltetrabenzotriazaporphyrin (ZnMPTBTrAP) and zinc diphenyltetrabenzotransdiazaporphyrin (ZnDPTBtransDAP). The spectroscopic results from the synthesis of ZnMPTBTrAP and ZnDPTBtransDAP are then compared to their theoretical models and non-phenylated pairs. While the Franck-Condon results were not as illuminating for every B-band, the Q-band results were successful in all eight molecules, with a considerable amount of spectral analysis in the range of interest between 300 and 750 nm. The π-π{sup ∗} transitions are evident in the results for all of the Q bands, while satellite vibrations are also visible in the spectra. In particular, this investigation finds that, while ZnPc has a D{sub 4h} symmetry at ground state, a C{sub 4v} symmetry is predicted in the excited-state Q band region. The theoretical results for ZnPc found an excitation energy at the Q-band 0-0 transition of 1.88 eV in vacuum, which is in remarkable agreement with published gas-phase spectroscopy, as well as our own results of ZnPc in solution with Tetrahydrofuran that are provided in this paper.

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

A priori and a posteriori investigations for developing large eddy simulations of multi-species turbulent mixing under high-pressure conditions

A Direct Numerical Simulation (DNS) database was created representing mixing of species under high-pressure conditions. The configuration considered is that of a temporally evolving mixing layer. The database was examined and analyzed for the purpose of modeling some of the unclosed terms that appear in the Large Eddy Simulation (LES) equations. Several metrics are used to understand the LES modeling requirements. First, a statistical analysis of the DNS-database large-scale flow structures was performed to provide a metric for probing the accuracy of the proposed LES models as the flow fields obtained from accurate LESs should contain structures of morphology statistically similar to those observed in the filtered-and-coarsened DNS (FC-DNS) fields. To characterize the morphology of the large-scales structures, the Minkowski functionals of the iso-surfaces were evaluated for two different fields: the second-invariant of the rate of deformation tensor and the irreversible entropy production rate. To remove the presence of the small flow scales, both of these fields were computed using the FC-DNS solutions. It was found that the large-scale structures of the irreversible entropy production rate exhibit higher morphological complexity than those of the second invariant of the rate of deformation tensor, indicating that the burden of modeling will be on recovering the thermodynamic fields. Second, to evaluate the physical effects which must be modeled at the subfilter scale, an a priori analysis was conducted. This a priori analysis, conducted in the coarse-grid LES regime, revealed that standard closures for the filtered pressure, the filtered heat flux, and the filtered species mass fluxes, in which a filtered function of a variable is equal to the function of the filtered variable, may no longer be valid for the high-pressure flows considered in this study. The terms requiring modeling are the filtered pressure, the filtered heat flux, the filtered pressure work, and the filtered species mass fluxes. Improved models were developed based on a scale-similarity approach and were found to perform considerably better than the classical ones. These improved models were also assessed in an a posteriori study. Different combinations of the standard models and the improved ones were tested. At the relatively small Reynolds numbers achievable in DNS and at the relatively small filter widths used here, the standard models for the filtered pressure, the filtered heat flux, and the filtered species fluxes were found to yield accurate results for the morphology of the large-scale structures present in the flow. Analysis of the temporal evolution of several volume-averaged quantities representative of the mixing layer growth, and of the cross-stream variation of homogeneous-plane averages and second-order correlations, as well as of visualizations, indicated that the models performed equivalently for the conditions of the simulations. The expectation is that at the much larger Reynolds numbers and much larger filter widths used in practical applications, the improved models will have much more accurate performance than the standard one.

42 ENGINEERING↗
DOE OSTI2015

Solving the Schrödinger equation of molecules by relaxing the antisymmetry rule: Inter-exchange theory

The Schrödinger equation (SE) and the antisymmetry principle constitute the governing principle of chemistry. A general method of solving the SE was presented before as the free complement (FC) theory, which gave highly accurate solutions for small atoms and molecules. We assume here to use the FC theory starting from the local valence bond wave function. When this theory is applied to larger molecules, antisymmetrizations of electronic wave functions become time-consuming and therefore, an additional breakthrough is necessary concerning the antisymmetry principle. Usually, in molecular calculations, we first construct the wave function to satisfy the antisymmetry rule, “electronic wave functions must be prescribed to be antisymmetric for all exchanges of electrons, otherwise bosonic interference may disturb the basis of the science.” Starting from determinantal wave functions is typical. Here, we give an antisymmetrization theory, called inter-exchange (iExg) theory, by dividing molecular antisymmetrizations to those within atoms and between atoms. For the electrons belonging to distant atoms in a molecule, only partial antisymmetrizations or even no antisymmetrizations are necessary, depending on the distance between the atoms. So, the above antisymmetry rule is not necessarily followed strictly to get the results of a desired accuracy. For this and other reasons, the necessary parts of the antisymmetrization operations become very small as molecules become larger, leading finally to the operation counts of lower orders of N, the number of electrons. This theory creates a natural antisymmetrization method that is useful for large molecules.

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

Effects of feedstock availability on the negative ion behavior in a C{sub 4}F{sub 8} inductively coupled plasma

In this paper, the negative ion behavior in a C{sub 4}F{sub 8} inductively coupled plasma (ICP) is investigated using a hybrid model. The model predicts a non-monotonic variation of the total negative ion density with power at low pressure (10–30 mTorr), and this trend agrees well with experiments that were carried out in many fluorocarbon (fc) ICP sources, like C{sub 2}F{sub 6}, CHF{sub 3}, and C{sub 4}F{sub 8}. This behavior is explained by the availability of feedstock C{sub 4}F{sub 8} gas as a source of the negative ions, as well as by the presence of low energy electrons due to vibrational excitation at low power. The maximum of the negative ion density shifts to low power values upon decreasing pressure, because of the more pronounced depletion of C{sub 4}F{sub 8} molecules, and at high pressure (∼50 mTorr), the anion density continuously increases with power, which is similar to fc CCP sources. Furthermore, the negative ion composition is identified in this paper. Our work demonstrates that for a clear understanding of the negative ion behavior in radio frequency C{sub 4}F{sub 8} plasma sources, one needs to take into account many factors, like the attachment characteristics, the anion composition, the spatial profiles, and the reactor configuration. Finally, a detailed comparison of our simulation results with experiments is conducted.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Vibronic coupling in molecular crystals: A Franck-Condon Herzberg-Teller model of H-aggregate fluorescence based on quantum chemical cluster calculations

Here, we present a general approach to treating vibronic coupling in molecular crystals based on atomistic simulations of large clusters. Such clusters comprise model aggregates treated at the quantum chemical level embedded within a realistic environment treated at the molecular mechanics level. As we calculate ground and excited state equilibrium geometries and vibrational modes of model aggregates, our approach is able to capture effects arising from coupling to intermolecular degrees of freedom, absent from existing models relying on geometries and normal modes of single molecules. Using the geometries and vibrational modes of clusters, we are able to simulate the fluorescence spectra of aggregates for which the lowest excited state bears negligible oscillator strength (as is the case, e.g., ideal H-aggregates) by including both Franck-Condon (FC) and Herzberg-Teller (HT) vibronic transitions. The latter terms allow the adiabatic excited state of the cluster to couple with vibrations in a perturbative fashion via derivatives of the transition dipole moment along nuclear coordinates. While vibronic coupling simulations employing FC and HT terms are well established for single-molecules, to our knowledge this is the first time they are applied to molecular aggregates. Here, we apply this approach to the simulation of the low-temperature fluorescence spectrum of para-distyrylbenzene single-crystal H-aggregates and draw comparisons with coarse-grained Frenkel-Holstein approaches previously extensively applied to such systems.

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

Interpretation of the photoelectron, ultraviolet, and vacuum ultraviolet photoabsorption spectra of bromobenzene by ab initio configuration interaction and DFT computations

New photoelectron, ultraviolet (UV), and vacuum UV (VUV) spectra have been obtained for bromobenzene by synchrotron study with higher sensitivity and resolution than previous work. This, together with use of ab initio calculations with both configuration interaction and time dependent density functional theoretical methods, has led to major advances in interpretation. The VUV spectrum has led to identification of a considerable number of Rydberg states for the first time. The Franck-Condon (FC) analyses including both hot and cold bands lead to identification of the vibrational structure of both ionic and electronically excited states including two Rydberg states. The UV onset has been interpreted in some detail, and an interpretation based on the superposition of FC and Herzberg-Teller contributions has been performed. In a similar way, the 6 eV absorption band which is poorly resolved is analysed in terms of the presence of two ππ* states of {sup 1}A{sub 1} (higher oscillator strength) and {sup 1}B{sub 2} (lower oscillator strength) symmetries, respectively. The detailed analysis of the vibrational structure of the 2{sup 2}B{sub 1} ionic state is particularly challenging, and the best interpretation is based on equation-of-motion-coupled cluster with singles and doubles computations. A number of equilibrium structures of the ionic and singlet excited states show that the molecular structure is less subject to variation than corresponding studies for iodobenzene. The equilibrium structures of the 3b{sub 1}3s and 6b{sub 2}3s (valence shell numbering) Rydberg states have been obtained and compared with the corresponding ionic limit structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Vibrational infrared and Raman spectra of polypeptides: Fragments-in-fragments within molecular tailoring approach

The present work reports the calculation of vibrational infrared (IR) and Raman spectra of large molecular systems employing molecular tailoring approach (MTA). Further, it extends the grafting procedure for the accurate evaluation of IR and Raman spectra of large molecular systems, employing a new methodology termed as Fragments-in-Fragments (FIF), within MTA. Unlike the previous MTA-based studies, the accurate estimation of the requisite molecular properties is achieved without performing any full calculations (FC). The basic idea of the grafting procedure is implemented by invoking the nearly basis-set-independent nature of the MTA-based error vis-à-vis the respective FCs. FIF has been tested out for the estimation of the above molecular properties for three isomers, viz., β-strand, 3{sub 10}- and α-helix of acetyl(alanine){sub n}NH{sub 2} (n = 10, 15) polypeptides, three conformers of doubly protonated gramicidin S decapeptide and trpzip2 protein (PDB id: 1LE1), respectively, employing BP86/TZVP, M06/6-311G**, and M05-2X/6-31G** levels of theory. For most of the cases, a maximum difference of 3 cm{sup −1} is achieved between the grafted-MTA frequencies and the corresponding FC values. Further, a comparison of the BP86/TZVP level IR and Raman spectra of α-helical (alanine){sub 20} and its N-deuterated derivative shows an excellent agreement with the existing experimental spectra. In view of the requirement of only MTA-based calculations and the ability of FIF to work at any level of theory, the current methodology provides a cost-effective solution for obtaining accurate spectra of large molecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Combined theoretical and experimental study of the valence, Rydberg, and ionic states of chlorobenzene

New photoelectron (PE) and ultra violet (UV) and vacuum UV (VUV) spectra have been obtained for chlorobenzene by synchrotron study with higher sensitivity and resolution than previous work and are subjected to detailed analysis. In addition, we report on the mass-resolved (2 + 1) resonance enhanced multiphoton ionization (REMPI) spectra of a jet-cooled sample. Both the VUV and REMPI spectra have enabled identification of a considerable number of Rydberg states for the first time. The use of ab initio calculations, which include both multi-reference multi-root doubles and singles configuration interaction (MRD-CI) and time dependent density functional theoretical (TDDFT) methods, has led to major advances in interpretation of the vibrational structure of the ionic and electronically excited states. Franck-Condon (FC) analyses of the PE spectra, including both hot and cold bands, indicate much more complex envelopes than previously thought. The sequence of ionic states can be best interpreted by our multi-configuration self-consistent field computations and also by comparison of the calculated vibrational structure of the B and C ionic states with experiment; these conclusions suggest that the leading sequence is the same as that of iodobenzene and bromobenzene, namely: X{sup 2}B{sub 1}(3b{sub 1}{sup −1}) < A{sup 2}A{sub 2}(1a{sub 2}{sup −1}) < B{sup 2}B{sub 2}(6b{sub 2}{sup −1}) < C{sup 2}B{sub 1}(2b{sub 1}{sup −1}). The absorption onset near 4.6 eV has been investigated using MRD-CI and TDDFT calculations; the principal component of this band is {sup 1}B{sub 2} and an interpretation based on the superposition of FC and Herzberg-Teller contributions has been performed. The other low-lying absorption band near 5.8 eV is dominated by a {sup 1}A{sub 1} state, but an underlying weak {sup 1}B{sub 1} state (πσ{sup ∗}) is also found. The strongest band in the VUV spectrum near 6.7 eV is poorly resolved and is analyzed in terms of two ππ{sup ∗} states of {sup 1}A{sub 1} (higher oscillator strength) and {sup 1}B{sub 2} (lower oscillator strength) symmetries, respectively. The calculated vertical excitation energies of these two states are critically dependent upon the presence of Rydberg functions in the basis set, since both manifolds are strongly perturbed by the Rydberg states in this energy range. A number of equilibrium structures of the ionic and singlet excited states show that the molecular structure is less subject to variation than corresponding studies for iodobenzene and bromobenzene.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Single-shot mega-electronvolt ultrafast electron diffraction for structure dynamic studies of warm dense matter

We have developed a single-shot mega-electronvolt ultrafast-electron-diffraction system to measure the structural dynamics of warm dense matter. The electron probe in this system is featured by a kinetic energy of 3.2 MeV and a total charge of 20 fC, with the FWHM pulse duration and spot size at sample of 350 fs and 120 μm respectively. We demonstrate its unique capability by visualizing the atomic structural changes of warm dense gold formed from a laser-excited 35-nm freestanding single-crystal gold foil. The temporal evolution of the Bragg peak intensity and of the liquid signal during solid-liquid phase transition are quantitatively determined. This experimental capability opens up an exciting opportunity to unravel the atomic dynamics of structural phase transitions in warm dense matter regime.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Semiconducting lithium indium diselenide: Charge-carrier properties and the impacts of high flux thermal neutron irradiation

Here, we report on the charge carrier properties of several lithium indium diselenide (LISe) semiconductors. It was found that the charge collection efficiency of LISe was improved after high flux thermal neutron irradiation including the presence of a typically unobservable alpha peak from hole-only collection. Charge carrier trap energies of the irradiated sample were measured using photo-induced current transient spectroscopy. Compared to previous studies of this material, no significant differences in trap energies were observed. Through trap-filled limited voltage measurements, neutron irradiation was found to increase the density of trap states within the bulk of the semiconductor, which created a polarization effect under alpha exposure but not neutron exposure. Further, the charge collection efficiency of the irradiated sample was higher (14–15 fC) than that of alpha particles (3–5 fC), indicating that an increase in hole signal contribution resulted from the neutron irradiation. Finally, it was observed that significant charge loss takes place near the point of generation, producing a significant scintillation response and artificially inflating the W-value of all semiconducting LISe crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Plasma temperature measurement with a silicon photomultiplier (SiPM)

The temperature of a nonneutral plasma confined in a Penning–Malmberg trap can be determined by slowly lowering one side of the trap’s electrostatic axial confinement barrier; the temperature is inferred from the rate at which particles escape the trap as a function of the barrier height. In many experiments, the escaping particles are directed toward a microchannel plate, and the resulting amplified charge is collected on a phosphor screen. The screen is used for imaging the plasma but can also be used as a Faraday cup (FC) for a temperature measurement. The sensitivity limit is then set by microphonic noise enhanced by the screen’s high-voltage bias. Alternately, a silicon photomultiplier (SiPM) can be employed to measure the charge via the light emitted from the phosphor screen. This decouples the signal from the microphonic noise and allows the temperature of colder and smaller plasmas to be measured than could be measured previously; this paper focuses on the advantages of a SiPM over a FC.

Hunter, E. D. (ORCID:0000000236242840)↗
DOE OSTI2026

Intrinsic emittance properties of an Fe-doped β-Ga 2 O 3 (010) photocathode: Ultracold electron emission at 300 K and the polaron self-energy

Measurements of the spectral emission properties of an iron-doped a β-Ga 2 O 3 (010) photocathode at 300 K reveal the presence of an ultracold contribution to the total electron beam emission with a 6 meV mean transverse energy (MTE) in the 3.5–4.4 eV photon energy range (282–354 nm). This extreme sub-thermal photoemission signal is consistent with direct emission of electrons photoexcited from the Fe dopant states into the low effective mass and positive electron affinity primary conduction band, and it is superimposed on a stronger signal with a larger MTE associated with an (optical)phonon-mediated momentum-resonant Franck–Condon (FC) emission process from a thermally populated and negative electron affinity upper conduction band. For photon energies above 4.5 eV, a transition from a long to a short transport regime is forced by an absorption depth reduction to below 100 nm and both MTE signals exhibit spectral trends consistent with phonon-mediated FC emission if the polaron formation self-energy is included in the temperature of the initial thermalized photoexcited electron distribution.

Angeloni, Louis A. [University of Illinois, Chicag↗
DOE OSTI2018

Potent and selective antitumor activity of a T cell-engaging bispecific antibody targeting a membrane-proximal epitope of ROR1

T cell-engaging bispecific antibodies (biAbs) present a promising strategy for cancer immunotherapy, and numerous bispecific formats have been developed for retargeting cytolytic T cells toward tumor cells. To explore the therapeutic utility of T cell-engaging biAbs targeting the receptor tyrosine kinase ROR1, which is expressed by tumor cells of various hematologic and solid malignancies, we used a bispecific ROR1 × CD3 scFv-Fc format based on a heterodimeric and aglycosylated Fc domain designed for extended circulatory t 1/2 and diminished systemic T cell activation. A diverse panel of ROR1-targeting scFv derived from immune and naïve rabbit antibody repertoires was compared in this bispecific format for target-dependent T cell recruitment and activation. An ROR1-targeting scFv with a membrane-proximal epitope, R11, revealed potent and selective antitumor activity in vitro, in vivo, and ex vivo and emerged as a prime candidate for further preclinical and clinical studies. Here, to elucidate the precise location and engagement of this membrane-proximal epitope, which is conserved between human and mouse ROR1, the 3D structure of scFv R11 in complex with the kringle domain of ROR1 was determined by X-ray crystallography at 1.6-Å resolution.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

SOLVING THE NON-BORN-OPPENHEIMER SCHROeDINGER EQUATION FOR THE HYDROGEN MOLECULAR ION WITH THE FREE COMPLEMENT METHOD. II. HIGHLY ACCURATE ELECTRONIC, VIBRATIONAL, AND ROTATIONAL EXCITED STATES

Highly accurate wave functions of the ground and electronic (1s {sigma}{sub g} and 3d {sigma}{sub g}), vibrational (v = 0-15 for 1s {sigma}{sub g} and v = 0-8 for 3d {sigma}{sub g}), and rotational (L = 0-6: {sup 1} S, {sup 3} P, {sup 1} D, {sup 3} F, {sup 1} G, {sup 3} H, and {sup 1} I) excited states of the hydrogen molecular ion were obtained by solving the non-Born-Oppenheimer (non-BO) Schroedinger equation using the free complement (FC) method. The vibronic states belonging to the electronic excited state 3d {sigma}{sub g} are embedded in the continuum of the dissociation, H(1s) + H{sup +}. Nevertheless, they exist as physical bound states that have negligible coupling with the continuum. The complex scaled Hamiltonian was employed to analyze the bound and/or resonance natures of the obtained eigenstates, and a new resonance state appeared between the above two electronic states. We numerically proved that the FC method is a reliable theoretical tool for investigating non-BO quantum effects, and it should be available for various studies of hydrogen-related space chemistry and low-temperature physics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Characterization of the CMS Endcap Timing Layer readout chip prototype with charge injection

We present the characterization of a readout Application-Specific Integrated Circuit (ASIC) for the CMS Endcap Timing Layer (ETL) of the High-Luminosity LHC upgrade with charge injection. The ASIC, named ETROC and developed in a 65 nm CMOS technology, reads out a 16× 16 pixel matrix of the Low-Gain Avalanche Detector (LGAD). The jitter contribution from ETROC is required to be below 40 ps to achieve the 50 ps overall time resolution per hit. The analog readout circuits in ETROC consist of the preamplifier and the discriminator. The preamplifier handles the LGAD charge signal with the most probable value of around 15 fC. The discriminator generates the digital pulse, which provides the Time-Of-Arrival (TOA, leading edge) and Time-Over-Threshold (TOT, pulse width) information. The prototype of ETROC (ETROC0) that implements a single channel of analog readout circuits has been evaluated with charge injection. The jitter of the analog readout circuits, measured from the discriminator's leading edge, is better than 16 ps for a charge larger than 15 fC with the sensor capacitance. The time walk resulting from different pulse heights can be corrected using the TOT measurement. The time resolution distribution has a standard deviation of 29 ps after the time-walk correction from the charge injection. At room temperature, the preamplifier's power consumption is measured to be 0.74 mW and 1.53 mW per pixel in the low- and high-power mode, respectively. Finally, the measured power consumption of the discriminator is 0.84 mW per pixel. With the ASIC alone or the LGAD sensor, The characterization performances fulfill the ETL's challenging requirements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗