LABORATORY ROTATIONAL SPECTRUM OF
 l
 -C
 3
 H
 +
 AND CONFIRMATION OF ITS ASTRONOMICAL DETECTION

Brünken, Sandra; Kluge, Lars; Stoffels, Alexander; Asvany, Oskar; Schlemmer, S.

doi:10.1088/2041-8205/783/1/l4

Cited by 100 publications

(65 citation statements)

References 28 publications

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“…[76] Other quantum chemists, led by the late Peter Botschwina, [77] ultimately determined that the "unlikely" but one potential failing of the original D e comparison, an unprecedented anharmonic effect, was in fact present for l-C 3 H 1 .…”

Section: Modern Quantum Chemical Usagementioning

confidence: 99%

Quantum astrochemical spectroscopy

Fortenberry

2016

Int J of Quantum Chemistry

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In this review, the origins of astrochemistry and the initial applications of quantum chemistry to the discovery of new molecules in space are discussed. Furthermore, more recent successes and failures of quantum astrochemistry are explored. Finally, the application of quantum chemistry to the chemical study of space is driving developments in large-scale computational science. Consequently, cloud computing and large molecule computations are discussed. Astrochemistry is a natural application of quantum chemistry. The ability to analyze routinely and completely the structural, spectroscopic, and electronic properties of any given molecule, regardless of its laboratory stability, make this tool a necessary component for astrochemical analysis. The sizes of the computations scaling with the number of electrons and degrees-of-freedom can become limiting, but proper choices of methods can provide unique insights. The chemistry of the Earth is a small snapshot of the chemistries available in the universe at large, and the flexibility inherent within computation make quantum chemistry an excellent driver of new knowledge in fundamental molecular science as well as in astrophysics.

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Section: Modern Quantum Chemical Usagementioning

confidence: 99%

Quantum astrochemical spectroscopy

Fortenberry

2016

Int J of Quantum Chemistry

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“…This has opened up a diverse field of research on rate coefficients of ion-molecule reactions of astrochemical relevance [2,3], cross sections for photodetachment of interstellar ions [4,5] and high resolution molecular spectroscopy [6,7,8,9]. As sensitive spectroscopic probes laser-induced reactions [10], desorption of a tagged atom [11,12], and photodetachment [9] have been implemented.…”

Section: Introductionmentioning

confidence: 99%

Incomplete rotational cooling in a 22-pole ion trap

Endres

Egger

Lee

et al. 2017

Journal of Molecular Spectroscopy

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Cryogenic 22-pole ion traps have found many applications in ion-molecule reaction kinetics and in high resolution molecular spectroscopy. For most of these applications it is important to know the translational and internal temperatures of the trapped ions. Here, we present detailed rotational state thermometry measurements over an extended temperature range for the two ion/buffer gas systems OH − /He and OD − /HD with ion-to-neutral mass ratios of 4.25 and 6 respectively. The measured rotational temperatures show a termination of the thermalisation with the buffer gas around 25 K, independent of mass ratio and confinement potential of the trap. Different possible explanations for this incomplete thermalisation have been investigated, among them the thermalisation of the buffer gas and the heating due to room temperature blackbody radiation and room temperature gas entering the trap.

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“…However, the spectral data set is still somewhat incomplete, and additional corroboration for the known theoretical or even experimental data would give astronomers more trust in utilizing theoretical data for comparison to interstellar spectra. Such theoretically derived spectroscopic constants have been utilized in the detection of C 5 N − (Cernicharo et al 2008), and forced the community to provide more accurate experiments and theoretical results in the detection of C 3 H + (Pety et al 2012;Fortenberry et al 2013;Huang et al 2013b;Botschwina et al 2014;Brünken et al 2014;McGuire et al 2014;Fortenberry 2017). In any case, this work will utilize such theoretical approaches to provide the necessary rovibrational data for the HSS radical.…”

Section: Introductionmentioning

confidence: 99%

On the Detectability of the HSS, HSO, and HOS Radicals in the Interstellar Medium

Fortenberry

Francisco

2017

ApJ

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HSS has yet to be observed in the gas phase in the interstellar medium (ISM). HSS has been observed in cometary material and in high abundance. However, its agglomeration to such bodies or dispersal from them has not been observed. Similarly, HSO and HOS have not been observed in the ISM, either, even though models support their formation from reactions of known sulfur monoxide and hydrogen molecules, among other pathways. Consequently, this work provides high-level, quantum chemical rovibrational spectroscopic constants and vibrational frequencies in order to assist in interstellar searches for these radical molecules. Furthermore, the HSO −HOS isomerization energy is determined to be 3.63 kcal mol −1 , in line with previous work, and the dipole moment of HOS is 36% larger at 3.87 D than HSO, making the less stable isomer more rotationally intense. Finally, the S−S bond strength in HSS is shown to be relatively weak at 30% of the typical disulfide bond energy. Consequently, HSS may degrade into SH and sulfur atoms, making any ISM abundance of HSS likely fairly low, as recent interstellar surveys have observed.

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LABORATORY ROTATIONAL SPECTRUM OF l -C ₃ H ⁺ AND CONFIRMATION OF ITS ASTRONOMICAL DETECTION

Cited by 100 publications

References 28 publications

Quantum astrochemical spectroscopy

Quantum astrochemical spectroscopy

Incomplete rotational cooling in a 22-pole ion trap

On the Detectability of the HSS, HSO, and HOS Radicals in the Interstellar Medium

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LABORATORY ROTATIONAL SPECTRUM OF l -C 3 H + AND CONFIRMATION OF ITS ASTRONOMICAL DETECTION

Cited by 100 publications

References 28 publications

Quantum astrochemical spectroscopy

Quantum astrochemical spectroscopy

Incomplete rotational cooling in a 22-pole ion trap

On the Detectability of the HSS, HSO, and HOS Radicals in the Interstellar Medium

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Product

Resources

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LABORATORY ROTATIONAL SPECTRUM OF l -C ₃ H ⁺ AND CONFIRMATION OF ITS ASTRONOMICAL DETECTION