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At least 1,441 records · Page 80
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DOE OSTI2014

High resolution measurements supported by electronic structure calculations of two naphthalene derivatives: [1,5]- and [1,6]-naphthyridine—Estimation of the zero point inertial defect for planar polycyclic aromatic compounds

Polycyclic aromatic hydrocarbons (PAHs) molecules are suspected to be present in the interstellar medium and to participate to the broad and unresolved emissions features, the so-called unidentified infrared bands. In the laboratory, very few studies report the rotationally resolved structure of such important class of molecules. In the present work, both experimental and theoretical approaches provide the first accurate determination of the rotational energy levels of two diazanaphthalene: [1,5]- and [1,6]-naphthyridine. [1,6]-naphthyridine has been studied at high resolution, in the microwave (MW) region using a Fourier transform microwave spectrometer and in the far-infrared (FIR) region using synchrotron-based Fourier transform spectroscopy. The very accurate set of ground state (GS) constants deduced from the analysis of the MW spectrum allowed the analysis of the most intense modes in the FIR (ν{sub 38}-GS centered at about 483 cm{sup −1} and ν{sub 34}-GS centered at about 842 cm{sup −1}). In contrast with [1,6]-naphthyridine, pure rotation spectroscopy of [1,5]-naphthyridine cannot be performed for symmetry reasons so the combined study of the two intense FIR modes (ν{sub 22}-GS centered at about 166 cm{sup −1} and ν{sub 18}-GS centered at about 818 cm{sup −1}) provided the GS and the excited states constants. Although the analysis of the very dense rotational patterns for such large molecules remains very challenging, relatively accurate anharmonic density functional theory calculations appeared as a highly relevant supporting tool to the analysis for both molecules. In addition, the good agreement between the experimental and calculated infrared spectrum shows that the present theoretical approach should provide useful data for the astrophysical models. Moreover, inertial defects calculated in the GS (Δ{sub GS}) of both molecules exhibit slightly negative values as previously observed for planar species of this molecular family. We adjusted the semi-empirical relations to estimate the zero-point inertial defect (Δ{sub 0}) of polycyclic aromatic molecules and confirmed the contribution of low frequency out-of-plane vibrational modes to the GS inertial defects of PAHs, which is indeed a key parameter to validate the analysis of such large molecules.

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

Photoionization of cold gas phase coronene and its clusters: Autoionization resonances in monomer, dimer, and trimer and electronic structure of monomer cation

Polycyclic aromatic hydrocarbons (PAHs) are key species encountered in a large variety of environments such as the Interstellar Medium (ISM) and in combustion media. Their UV spectroscopy and photodynamics in neutral and cationic forms are important to investigate in order to learn about their structure, formation mechanisms, and reactivity. Here, we report an experimental photoelectron-photoion coincidence study of a prototypical PAH molecule, coronene, and its small clusters, in a molecular beam using the vacuum ultraviolet (VUV) photons provided by the SOLEIL synchrotron facility. Mass-selected high resolution threshold photoelectron (TPES) and total ion yield spectra were obtained and analyzed in detail. Intense series of autoionizing resonances have been characterized as originating from the monomer, dimer, and trimer neutral species, which may be used as spectral fingerprints for their detection in the ISM by VUV absorption spectroscopy. Finally, a full description of the electronic structure of the monomer cation was made and discussed in detail in relation to previous spectroscopic optical absorption data. Tentative vibrational assignments in the near-threshold TPES spectrum of the monomer have been made with the support of a theoretical approach based on density functional theory.

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

Ultra-low-temperature reactions of C({sup 3}P{sub 0}) atoms with benzene molecules in helium droplets

The reaction of carbon atoms with benzene has been investigated in liquid helium droplets at T = 0.37 K. We found an addition of the carbon atom to form an initial intermediate complex followed by a ring opening and the formation of a seven-membered ring. In contrast to a previous gas phase study, the reaction is frozen after these steps and the loss of hydrogen does not occur. A calorimetric technique was applied to monitor the energy balance of the reaction. It was found that more than 267 kJ mol{sup −1} were released in this reaction. This estimation is in line with quantum chemical calculations of the formation energy of a seven-membered carbon ring. It is suggested that reactions of this kind could be responsible for the low abundance of small polycyclic aromatic hydrocarbon molecules in the interstellar medium. We also found the formation of weakly bonded water-carbon adducts, in which the carbon atom is linked to the oxygen atom of the water molecule with a binding energy of about 33.4 kJ mol{sup −1}.

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

High-resolution spectroscopy of jet-cooled CH{sub 5}{sup +}: Progress

Protonated methane (CH{sub 5}{sup +}) is thought to be a highly abundant molecular ion in interstellar medium, as well as a potentially bright μwave- mm wave emitter that could serve as a tracer for methane. This paper describes progress and first successful efforts to obtain a high resolution, supersonically cooled spectrum of CH{sub 5}{sup +} in the 2900-3100 cm{sup −1} region, formed in a slit supersonic discharge at low jet temperatures and with sub-Doppler resolution. Short term precision in frequency measurement (< 5 MHz on an hour time scale) is obtained from a thermally controlled optical transfer cavity servoloop locked onto a frequency stabilized HeNe laser. Long term precision (< 20 MHz day-to-day) due to pressure, temperature and humidity dependent index of refraction effects in the optical transfer cavity is also present and discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Mechanisms for the inversion of chirality: Global reaction route mapping of stereochemical pathways in a probable chiral extraterrestrial molecule, 2-aminopropionitrile

2-Aminopropionitrile (APN), a probable candidate as a chiral astrophysical molecule, is a precursor to amino-acid alanine. Stereochemical pathways in 2-APN are explored using Global Reaction Route Mapping (GRRM) method employing high-level quantum-mechanical computations. Besides predicting the conventional mechanism for chiral inversion that proceeds through an achiral intermediate, a counterintuitive flipping mechanism is revealed for 2-APN through chiral intermediates explored using the GRRM. The feasibility of the proposed stereochemical pathways, in terms of the Gibbs free-energy change, is analyzed at the temperature conditions akin to the interstellar medium. Notably, the stereoinversion in 2-APN is observed to be more feasible than the dissociation of 2-APN and intermediates involved along the stereochemical pathways, and the flipping barrier is observed to be as low as 3.68 kJ/mol along one of the pathways. The pathways proposed for the inversion of chirality in 2-APN may provide significant insight into the extraterrestrial origin of life.

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

Theoretical spectroscopic characterization at low temperatures of methyl hydroperoxide and three S-analogs

The low temperature spectra of the detectable species methyl hydroperoxide (CH{sub 3}OOH) and three sulfur analogs, the two isomers of methanesulfenic acid (CH{sub 3}SOH and CH{sub 3}OSH) and the methyl hydrogen disulfide (CH{sub 3}SSH), are predicted from highly correlated ab initio methods (CCSD(T) and CCSD(T)-F12). Rotational parameters, anharmonic frequencies, torsional energy barriers, torsional energy levels, and their splittings are provided. Our computed parameters should help for the characterization and the identification of these organic compounds in laboratory and in the interstellar medium.

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

Development of a Monte Carlo code for the data analysis of the {sup 18}F(p,α){sup 15}O reaction at astrophysical energies

Novae are astrophysical events (violent explosion) occurring in close binary systems consisting of a white dwarf and a main-sequence star or a star in a more advanced stage of evolution. They are called 'narrow systems' because the two components interact with each other: there is a process of mass exchange with resulting in the transfer of matter from the companion star to the white dwarf, leading to the formation of this last of the so-called accretion disk, rich mainly of hydrogen. Over time, more and more material accumulates until the pressure and the temperature reached are sufficient to trigger nuclear fusion reactions, rapidly converting a large part of the hydrogen into heavier elements. The products of 'hot hydrogen burning' are then placed in the interstellar medium as a result of violent explosions. Studies on the element abundances observed in these events can provide important information about the stages of evolution stellar. During the outbursts of novae some radioactive isotopes are synthesized: in particular, the decay of short-lived nuclei such as {sup 13}N and {sup 18}F with subsequent emission of gamma radiation energy below 511 keV. The gamma rays from products electron-positron annihilation of positrons emitted in the decay of {sup 18}F are the most abundant and the first observable as soon as the atmosphere of the nova starts to become transparent to gamma radiation. Hence the importance of the study of nuclear reactions that lead both to the formation and to the destruction of {sup 18}F. Among these, the {sup 18}F(p,α){sup 15}O reaction is one of the main channels of destruction. This reaction was then studied at energies of astrophysical interest. The experiment done at Riken, Japan, has as its objective the study of the {sup 18}F(p,α){sup 15}O reaction, using a beam of {sup 18}F produced at CRIB, to derive important information about the phenomenon of novae. In this paper we present the experimental technique and the Monte Carlo code developed to be used in the data analysis process.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Low temperature rate coefficients of the H + CH{sup +} → C{sup +} + H{sub 2} reaction: New potential energy surface and time-independent quantum scattering

The observed abundances of the methylidyne cation, CH{sup +}, in diffuse molecular clouds can be two orders of magnitude higher than the prediction of the standard gas-phase models which, in turn, predict rather well the abundances of neutral CH. It is therefore necessary to investigate all the possible formation and destruction processes of CH{sup +} in the interstellar medium with the most abundant species H, H{sub 2}, and e{sup −}. In this work, we address the destruction process of CH{sup +} by hydrogen abstraction. We report a new calculation of the low temperature rate coefficients for the abstraction reaction, using accurate time-independent quantum scattering and a new high-level ab initio global potential energy surface including a realistic model of the long-range interaction between the reactants H and CH{sup +}. The calculated thermal rate coefficient is in good agreement with the experimental data in the range 50 K–800 K. However, at lower temperatures, the experimental rate coefficient takes exceedingly small values which are not reproduced by the calculated rate coefficient. Instead, the latter rate coefficient is close to the one given by the Langevin capture model, as expected for a reaction involving an ion and a neutral species. Several recent theoretical works have reported a seemingly good agreement with the experiment below 50 K, but an analysis of these works show that they are based on potential energy surfaces with incorrect long-range behavior. The experimental results were explained by a loss of reactivity of the lowest rotational states of the reactant; however, the quantum scattering calculations show the opposite, namely, a reactivity enhancement with rotational excitation.

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

Temperature-dependent kinetic measurements and quasi-classical trajectory studies for the OH{sup +} + H{sub 2}/D{sub 2} → H{sub 2}O{sup +}/HDO{sup +} + H/D reactions

We have measured the temperature-dependent kinetics for the reactions of OH{sup +} with H{sub 2} and D{sub 2} using a selected ion flow tube apparatus. Reaction occurs via atom abstraction to result in H{sub 2}O{sup +}/HDO{sup +} + H/D. Room temperature rate coefficients are in agreement with prior measurements and resulting temperature dependences are T{sup 0.11} for the hydrogen and T{sup 0.25} for the deuterated reactions. This work is prompted in part by recent theoretical work that mapped a full-dimensional global potential energy surface of H{sub 3}O{sup +} for the OH{sup +} + H{sub 2} → H + H{sub 2}O{sup +} reaction [A. Li and H. Guo, J. Phys. Chem. A 118, 11168 (2014)], and reported results of quasi-classical trajectory calculations, which are extended to a wider temperature range and initial rotational state specification here. Our experimental results are in excellent agreement with these calculations which accurately predict the isotope effect in addition to an enhancement of the reaction rate constant due to the molecular rotation of OH{sup +}. The title reaction is of high importance to astrophysical models, and the temperature dependence of the rate coefficients determined here should now allow for better understanding of this reaction at temperatures more relevant to the interstellar medium.

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

The linear and non-linear characterization of dust ion acoustic mode in complex plasma in presence of dynamical charging of dust

A systematic theoretical investigation has been carried out on the role of dust charging dynamics on the nature and stability of DIA (Dust Ion Acoustic) mode in complex plasma. The study has been made for both linear and non-linear scale regime of DIA mode. The observed results have been characterized in terms of background plasma responses towards dust surface responsible for dust charge fluctuation, invoking important dusty plasma parameters, especially the ion flow speed and dust size. The linear analyses confirm the nature of instability in DIA mode in presence of dust charge fluctuation. The instability shows a damping of DIA mode in subsonic flow regime followed by a gradual growth in instability in supersonic limit of ion flow. The strength of non-linearity and their existence domain is found to be driven by different dusty plasma parameters. As dust is ubiquitous in interstellar medium with plasma background, the study also addresses the possible effect of dust charging dynamics in gravito-electrostatic characterization and the stability of dust molecular clouds especially in proto-planetary disc. The observations are influential and interesting towards the understanding of dust settling mechanism and formation of dust environments in different regions in space.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Observations of the He{sup +} pickup ion torus velocity distribution function with SOHO/CELIAS/CTOF

Interstellar PickUp Ions (PUIs) are created from neutrals coming from the interstellar medium that get ionized inside the heliosphere. Once ionized, the freshly created ions are injected into the magnetized solar wind plasma with a highly anisotropic torus-shaped Velocity Distribution Function (VDF). It has been commonly assumed that wave-particle interactions rapidly destroy this torus by isotropizing the distribution in one hemisphere of velocity space. However, recent observations of a He{sup +} torus distribution using PLASTIC on STEREO showed that the assumption of a rapid isotropization is oversimplified. The aim of this work is to complement these studies. Using He{sup +} data from the Charge Time-Of-Flight (CTOF) sensor of the Charge, ELement, and Isotope Analysis System (CELIAS) on-board the SOlar and Heliospheric Observatory (SOHO) and magnetic field data from the Magnetic Field Investigation (MFI) magnetometer of the WIND spacecraft, we derive the projected 1-D VDF of He{sup +} for different magnetic field configurations. Depending on the magnetic field direction, the initial torus VDF lies inside CTOF’s aperture or not. By comparing the VDFs derived under different magnetic field directions with each other we reveal an anisotropic signature of the He{sup +} VDF.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Communication: The formation of CHe{sup 2+} by radiative association

The detection of ArH{sup +} has revived the interest in the search for noble gas containing species. Despite helium being the second most abundant element in the universe (He/H ∼ 1/10), it has never been observed in any other form than that of a neutral/ionized atom in the interstellar medium. Because He is the “most noble” gas, its non-observation as part of neutral molecular systems is understandable. It is more surprising for charged species, especially HeH{sup +} whose spectral signatures are well documented in the laboratory. The purpose of this work was to find a simple positive ion containing He, and likely to be observed as an alternative to undetected HeH{sup +}. Among the HeX{sup 2+} diatomics formed with first row atoms, we focused on X = C because of both its relative abundance and the magnitude of its ionization potentials with respect to He. The formation of CHe{sup 2+} by radiative association is the center of this study. The question was addressed by means of numerical simulations using high level ab initio calculations of the CHe{sup 2+} potential surface, followed by a quantum chemical determination of the rate coefficients for the corresponding radiative association in the range of 10 to 1000K. The radiative association path shows a potential well deep enough to accommodate 20 vibrational levels, and no barrier to oppose the reaction. The rate coefficient varies from ∼4.5 × 10{sup −20} cm{sup 3}s{sup −1} to ∼2.5 × 10{sup −22} cm{sup 3}s{sup −1} for the temperatures considered. The present study suggests that the existence of this species has to be searched for mainly in highly irradiated regions.

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

The adsorption of helium atoms on coronene cations

We report the first experimental study of the attachment of multiple foreign atoms to a cationic polycyclic aromatic hydrocarbon (PAH). The chosen PAH was coronene, C{sub 24}H{sub 12}, which was added to liquid helium nanodroplets and then subjected to electron bombardment. Using mass spectrometry, coronene cations decorated with helium atoms were clearly seen and the spectrum shows peaks with anomalously high intensities (“magic number” peaks), which represent ion-helium complexes with added stability. The data suggest the formation of a rigid helium layer consisting of 38 helium atoms that completely cover both faces of the coronene ion. Additional magic numbers can be seen for the further addition of 3 and 6 helium atoms, which are thought to attach to the edge of the coronene. The observation of magic numbers for the addition of 38 and 44 helium atoms is in good agreement with a recent path integral Monte Carlo prediction for helium atoms on neutral coronene. An understanding of how atoms and molecules attach to PAH ions is important for a number of reasons including the potential role such complexes might play in the chemistry of the interstellar medium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Sub-Doppler slit jet infrared spectroscopy of astrochemically relevant cations: Symmetric (ν 1 ) and antisymmetric (ν 6 ) NH stretching modes in ND 2 H 2 +

Sub-Doppler infrared rovibrational transitions in the symmetric (v1) and antisymmetric (v6) NH stretch modes of the isotopomerically substituted ND 2 H 2 + ammonium cation are reported for the first time in a slit jet discharge supersonic expansion spectrometer. The partially H/D substituted cation is generated by selective isotopic exchange of ND 3 with H 2 O to form NHD 2 , followed by protonation with H3+ formed in the NHD2/H2/Ne slit-jet discharge expansion environment. Rotational assignment for ND 2 H 2 + is confirmed rigorously by four line ground state combination differences, which agree to be within the sub-Doppler precision in the slit jet (&sim;9 MHz). Observation of both b-type (ν1) and c-type (ν6) bands enables high precision determination of the ground and vibrationally excited state rotational constants. From an asymmetric top Watson Hamiltonian analysis, the ground state constants are found to be A" = 4.856 75(4) cm-1, B" = 3.968 29(4) cm-1, and C" = 3.446 67(6) cm-1, with band origins at 3297.5440(1) and 3337.9050(1) cm-1 for the v1 and v6 modes, respectively. Lastly, this work permits prediction of precision microwave/mm-wave transitions, which should be invaluable in facilitating ongoing spectroscopic searches for partially deuterated ammonium cations in interstellar clouds and star-forming regions of the interstellar medium

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Infrared spectroscopy of jet-cooled HCCl singlet chlorocarbene diradical: CH stretching and vibrational coupling dynamics

Quantum shot noise limited laser absorption methods are used to obtain first high-resolution infrared rovibrational spectra of jet cooled chlorocarbene (HCCl) diradical in a supersonic slit-jet discharge expansion spectrometer. The rotationally resolved absorption spectra of the C–H stretch ν 1 fundamental are analyzed in the framework of a Watson non-rigid asymmetric rotor Hamiltonian model. Further analysis of the mid-infrared data reveals the additional presence of what has nominally been assigned as the $\tilde x$(012) combination band with one quantum of the H–C–Cl bend (ν 2 ) and two quanta of the C–Cl stretch (2ν 3 ). Rovibrational constants are obtained from least squares fits for each of the four excited vibrational states built on the ν 1 fundamental $\tilde x$(100) and the $\tilde x$(012) combination mode for each 35 Cl and 37 Cl atom isotopologue. The four bands occur within a narrow spectral window, requiring detailed comparison of multiple spectral properties (e.g., rotational constant dependence on vibrational excitation, band types/transition dipole moment alignment in the body-fixed frame, etc.) to aid in the vibrational assignment. Indeed, the IR transition intensities arise from strong anharmonic mixing between the “bright” ν 1 C–H stretch and “dark” $\tilde x$(012) H–C–Cl bend/C–Cl stretch combination modes, resulting in nearly equal amplitudes for the zeroth order $\tilde x$(100) and $\tilde x$(012) harmonic states. Lastly, to aid the spectral search for HCCl in the interstellar medium, ground state two-line combination differences are combined with previous laser-induced fluorescence results to predict precision microwave transitions for HC 35 Cl and HC 37 Cl.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Preface for frontiers of magnetic reconnection research in heliophysical, astrophysical, and laboratory plasmas

Magnetic reconnection—the topological rearrangement of magnetic field—underlies many explosive phenomena across a wide range of natural and laboratory plasmas.3 It plays a pivotal role in electron and ion heating, particle acceleration to high energies, energy transport, and self-organization. Reconnection can have a complex relationship with turbulence at both large and small scales, leading to various effects that are only beginning to be understood. In heliophysics, magnetic reconnection plays a key role in solar flares, coronal mass ejections, coronal heating, solar wind dissipation, the interaction of interplanetary plasma with magnetospheres, dynamics of planetary magnetospheres such as magnetic substorms, and the heliospheric boundary with the interstellar medium. Here, the magnetic reconnection is integral to the solar and planetary dynamo processes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Hidden singularities in spontaneously polarized molecular solids

Films of dipolar molecules formed by physical vapor deposition are, in general, spontaneously polarized, with implications ranging from electron transfer in molecular optoelectronic devices to the properties of astrochemical ices in the interstellar medium. Polarization arises from dipole orientation, which should intuitively decrease with increasing deposition temperature, T. However, it is experimentally found that minimum or maximum values in polarization vs T may be observed for cis-methyl formate, 1-propanol, and ammonia. A continuous analytic form of polarization vs T is developed, which has the property that it is not differentiable at all T. The minima and maxima in polarization vs T are marked by singularities in the differential of this analytic form. In conclusion, this exotic behavior is presently unique to films of dipolar species and has not been reported, for example, in the related magnetic phases of spin glasses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Collisional excitation of C2H− by H2: New interaction potential and scattering calculations

Interstellar anions play an important role in astrochemistry as being tracers of the physical and chemical conditions in cold molecular clouds and circumstellar gas. The local thermodynamic equilibrium is generally not fulfilled in media where anions are detected and radiative and collisional data are required to model the observed lines. The C2H− anion has not yet been detected in the interstellar medium; however, collisional data could be used for non-LTE models that would help in identifying the most intense lines. For this purpose, we have computed the first 4D potential energy surface (PES) of the C2H−–H2 complex using an explicitly correlated coupled-cluster approach. The PES is characterized by a single deep minimum with a well-depth of 924.96 cm−1. From this interaction potential, we derived excitation cross sections and rate coefficients of C2H− induced by collisions with para- and ortho-H2. The results obtained for collisions with para-H2 are compared to previous calculations performed using a 2D-PES obtained from an average over H2 rotations.

Chemistry↗