Astrophysics and Astronomy Commons^™

Fourier Transform Spectroscopy Of The C³Δ-X³Δ Transition Of Tio In Support Of Exoplanet Spectroscopy, James N. Hodges, Peter Bernath

Chemistry & Biochemistry Faculty Publications

Recent limitations in the TiO line list used in cross-correlation detection schemes have made the detection and quantification of TiO in exoplanetary atmospheres challenging. The quality of the line list appears to degrade at wavelengths shorter than 630 nm. The C³Δ-X³Δ electronic transition has strong rovibronic bands near 500 nm. In an effort to improve the line list, a spectrum of TiO in a furnace at 1950 K is analyzed, and the assigned lines of the C³Δ-X³Δ transition are fit with the N² Hamiltonian in the molecular spectrum fitting software, _{PGOPHER …}

Collisional Quenching Of Highly Excited H2 Due To H2 Collisions, Yier Wan, B. H. Yang, P. C. Stancil, Balakrishnan Naduvalath, Nikhil J. Parekh, R. C. Forrey

Chemistry and Biochemistry Faculty Research

Rate coefficients for pure rotational quenching in H2(ν 1 = 0, j 1) + H2(ν 2 = 0, j 2) collisions from initial levels of j 1 = 2–31 (j 2 = 0 or 1) to all lower rotational levels are presented. We carried out extensive quantum mechanical close-coupling calculations based on a recently published H2–H2 potential energy surface (PES) developed by Patkowski et al. that has been demonstrated to be more reliable than previous work. Rotational transition cross sections with initial levels of j 1 = 2–14, 18, 19, 24, and 25 were computed for energies ranging from 10−6 …

Table Of Contents

Journal of the South Carolina Academy of Science

No abstract provided.

Line Lists For Lif And Licl In The X1Σ+ Ground State, Dror M. Bittner, Peter F. Bernath

Chemistry & Biochemistry Faculty Publications

Vibration–rotation line lists for ⁶LiF, ⁷LiF, ⁶Li³⁵Cl, ⁶Li³⁷Cl, ⁷Li³⁵Cl, and ⁷Li³⁷Cl in the X¹Σ⁺ ground states have been prepared. The rovibrational energy levels have been calculated using potential energy surfaces determined by direct potential-fitting employing the rotational and rovibrational transition frequencies of all isotopologues, and required the inclusion of Born–Oppenheimer breakdown terms. Dipole moment functions calculated ab initio at the MRCI/aug-cc-pwCV5Z level have been used for line strength calculations. Partition functions for temperatures up to 5000 K have been calculated. LiF and LiCl …

Improved Ultraviolet And Infrared Oscillator Strengths For Oh+, James N. Hodges, Dror M. Bittner, Peter F. Bernath

Chemistry & Biochemistry Faculty Publications

Molecular ions are key reaction intermediates in the interstellar medium. OH⁺ plays a central role in the formation of more complex chemical species and for estimating the cosmic ray ionization rate in astrophysical environments. Here, we use a recent analysis of a laboratory spectrum in conjunction with ab initio methods to calculate infrared and ultraviolet oscillator strengths. These new oscillator strengths include branch dependent intensity corrections, arising from the Herman–Wallis effect, that have not been included before. We estimate 10% total uncertainty in the UV and 6% total uncertainty in the IR for the oscillator strengths.

Single-Site Catalyst Promoters Accelerate Metal- Catalyzed Nitroarene Hydrogenation, Liang Wang, Erjia Guan, Jian Zhang, Junhao Yang, Yihan Zhu, Yu Han, Ming Yang, Cheng Cen, Gang Fu, Bruce C. Gates, Feng-Shou Xiao

Faculty & Staff Scholarship

Atomically dispersed supported metal catalysts are drawing wide attention because of the opportunities they offer for new catalytic properties combined with efficient use of the metals. We extend this class of materials to catalysts that incorporate atomically dispersed metal atoms as promoters. The catalysts are used for the challenging nitroarene hydro- genation and found to have both high activity and selectivity. The promoters are single-site Sn on TiO2 supports that incorporate metal nanoparticle catalysts. Represented as M/Sn- TiO2 (M = Au, Ru, Pt, Ni), these catalysts decidedly outperform the unpromoted supported metals, even for hydrogenation of nitroarenes substituted with various …

Enhanced Hot Electron Lifetimes In Quantum Wells With Inhibited Phonon Coupling, Hamidreza Esmaielpour, Vincent R. Whiteside, Herath P. Piyathilaka, Sangeetha Vijeyaragunathan, Bin Wang, Echo Adcock-Smith, Kenneth P. Roberts, Tetsuya D. Mishima, Michael B. Santos, Alan D. Bristow, Ian R. Sellers

Faculty & Staff Scholarship

Hot electrons established by the absorption of high-energy photons typically thermalize on a picosecond time scale in a semiconductor, dissipating energy via various phonon-mediated relaxation pathways. Here it is shown that a strong hot carrier distribution can be produced using a type-II quantum well structure. In such systems it is shown that the dominant hot carrier thermalization process is limited by the radiative recombination lifetime of electrons with reduced wavefunction overlap with holes. It is proposed that the subsequent reabsorption of acoustic and optical phonons is facilitated by a mismatch in phonon dispersions at the InAs-AlAsSb interface and serves to …

Table Of Contents

Journal of the South Carolina Academy of Science

No abstract provided.

Ionic Thermoelectric Paper, Fei Jiao, Ali Naderi, Dan Zhao, Joshua Schlueter, Maryam Shahi, Jonas Sundström, Hjalmar Granberg, Jesper Edberg, Ujwala Ail, Joseph W. Brill, Tom Lindström, Magnus Berggren, Xavier Crispin

Physics and Astronomy Faculty Publications

Ionic thermoelectric materials, for example, polyelectrolytes such as polystyrene sulfonate sodium (PSSNa), constitute a new class of materials which are attracting interest because of their large Seebeck coefficient and the possibility that they could be used in ionic thermoelectric SCs (ITESCs) and field effect transistors. However, pure polyelectrolyte membranes are not robust or flexible. In this paper, the preparation of ionic thermoelectric paper using a simple, scalable and cost-effective method is described. After a composite was fabricated with nanofibrillated cellulose (NFC), the resulting NFC–PSSNa paper is flexible and mechanically robust, which is desirable if it is to be used in …

Universal Disorder In Organic Semiconductors Due To Fluctuations In Space Charge, Tzucheng Wu

Physics & Astronomy ETDs

This thesis concerns the study of charge transport in organic semiconductors. These materials are widely used as thin-film photoconductors in copiers and laser printers, and for their electroluminescent properties in organic light-emitting diodes. Much contemporary research is directed towards improving the efficiency of organic photovoltaic devices, which is limited to a large extent by the spatial and energetic disorder that hinders the charge mobility. One contribution to energetic disorder arises from the strong Coulomb interactions between injected charges with one another, but to date this has been largely ignored. We present a mean-field model for the effect of mutual interactions …

Fourier Transform Spectroscopy Of The A3Π–X3Σ− Transition Of Oh+, James N. Hodges, Peter F. Bernath

Chemistry & Biochemistry Faculty Publications

The OH⁺ ion is of critical importance to the chemistry in the interstellar medium and is a prerequisite for the generation of more complex chemical species. Submillimeter and ultraviolet observations rely on high quality laboratory spectra. Recent measurements of the fundamental vibrational band and previously unanalyzed Fourier transform spectra of the near-ultraviolet A³Π-X 3Σ^- electronic spectrum, acquired at the National Solar Observatory at Kitt Peak in 1989, provide an excellent opportunity to perform a global fit of the available data. These new optical data are approximately four times more precise as compared to the previous values. …

Table Of Contents

Journal of the South Carolina Academy of Science

No abstract provided.

The Statistical Mechanics Of Solar Wind Hydroxylation At The Moon, Within Lunar Magnetic Anomalies, And At Phobos, W. M. Farrell, D. M. Hurley, Vincent J. Esposito, J. L. Mclain, M. I. Zimmerman

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

We present a new formalism to describe the outgassing of hydrogen initially implanted by the solar wind protons into exposed soils on airless bodies. The formalism applies a statistical mechanics approach similar to that applied recently to molecular adsorption onto activated surfaces. The key element enabling this formalism is the recognition that the interatomic potential between the implanted H and regolith-residing oxides is not of singular value but possess a distribution of trapped energy values at a given temperature, F(U,T). All subsequent derivations of the outward diffusion and H retention rely on the specific properties of this distribution. We …

Improving Cavity Enhanced Spectroscopy Of Molecular Ions In The Mid-Infrared With Up-Conversion Detection And Brewster-Plate Spoilers, Charles R. Markus, Adam J. Perry, James N. Hodges, Benjamin J. Mccall

Chemistry & Biochemistry Faculty Publications

The performance of sensitive spectroscopic methods in the mid-IR is often limited by fringing due to parasitic etalons and the background noise in mid-infrared detectors. In particular, the technique Noise Immune Cavity Enhanced Optical Heterodyne Velocity Modulation Spectroscopy (NICE-OHVMS), which is capable of determining the frequencies of strong rovibrational transitions of molecular ions with sub-MHz uncertainty, needs improved sensitivity in order to probe weaker transitions. In this work, we have implemented up-conversion detection with NICE-OHVMS in the 3.2 - 3.9 μm region to enable the use of faster and more sensitive detectors which cover visible wavelengths. The higher bandwidth enabled …

Formation Of Titan Aerosol From Co And Ch4, Tate Christensen

Honors Program Theses

In 1952 Stanley Miller and Harold Urey conducted an experiment that would simulate the conditions of early earth (Miller, 1953). The purpose was to observe the chemical origins of life, and the conclusion supported an earlier theory that such conditions favor the synthesis of more complex organic compounds from simpler inorganic molecules. The research conducted in Dr. Sebree’s lab is an extension of these early findings. It is believed that early Earth was composed mostly of nitrogen, carbon monoxide, carbon dioxide and methane as opposed to our atmosphere of nitrogen and oxygen today.

Saturn’s largest moon, Titan, has qualities relatively …

First-Principles Calculated Decomposition Pathways For Libh4 Nanoclusters, Zhi-Quan Huang, Wei-Chih Chen, Feng-Chuan Chuang, Eric Majzoub, Vidvuds Ozoliņš

Physics Faculty Works

We analyze thermodynamic stability and decomposition pathways of LiBH4 nanoclusters using grand-canonical free-energy minimization based on total energies and vibrational frequencies obtained from density-functional theory (DFT) calculations. We consider (LiBH4)n nanoclusters with n = 2 to 12 as reactants, while the possible products include (Li)n, (B)n, (LiB)n, (LiH)n, and Li2BnHn; off-stoichiometric LinBnHm (m ≤ 4n) clusters were considered for n = 2, 3, and 6. Cluster ground-state configurations have been predicted using prototype electrostatic ground-state (PEGS) and genetic algorithm (GA) based structural optimizations. Free-energy calculations show hydrogen release pathways markedly differ from those in bulk LiBH4. While experiments have found …

Experimental Energy Levels And Partition Function Of The 12c2 Molecule, Tibor Furtenbacher, István Szabó, Attila G. Császár, Peter F. Bernath, Sergei N. Yurchenko, Jonathan Tennyson

Chemistry & Biochemistry Faculty Publications

The carbon dimer, the ¹²C₂ molecule, is ubiquitous in astronomical environments. Experimental-quality rovibronic energy levels are reported for ¹²C₂, based on rovibronic transitions measured for and among its singlet, triplet, and quintet electronic states, reported in 42 publications. The determination utilizes the Measured Active Rotational-Vibrational Energy Levels (MARVEL) technique. The 23,343 transitions measured experimentally and validated within this study determine 5699 rovibronic energy levels, 1325, 4309, and 65 levels for the singlet, triplet, and quintet states investigated, respectively. The MARVEL analysis provides rovibronic energies for six singlet, six triplet, and two quintet electronic states. For …

Understanding The Surface Induced Phosphorylation Of Prebiotic Molecules By Schreibersite, Danna Qasim

Master of Science in Chemical Sciences Theses

The study of the surface of a meteoritic mineral, schreibersite (Fe,Ni)₃P, was investigated to provide insight into the role of the mineral’s surface in aqueous-phase phosphorylation reactions. The optimization of a custom-designed ultrahigh vacuum (UHV) apparatus and Fe₂NiP (schreibersite) surface was performed to permit surface science analysis. The bare surface was characterized by scanning electron microscopy (SEM) coupled with energy dispersive X-ray spectroscopy (EDS) and X-ray photoelectron spectroscopy (XPS), which showed some oxidation and segregation of phosphorous within the near-surface region. The interaction and/or reaction of water (H₂O), methanol (CH₃OH), formic acid …

The Biomolecule Sequencer Project: Nanopore Sequencing As A Dual-Use Technology For Crew Health And Astrobiology Investigations, K. K. John, D. S. Botkin, A. S. Burton, S. L. Castro-Wallace, J. D. Chaput, J. P. Dworkin, Niles Lehman, M. L. Lupisella, C. E. Mason, D. J. Smith, S. Stahl, C. Switzer

Chemistry Faculty Publications and Presentations

Human missions to Mars will fundamentally transform how the planet is explored, enabling new scientific discoveries through more sophisticated sample acquisition and processing than can currently be implemented in robotic exploration. The presence of humans also poses new challenges, including ensuring astronaut safety and health and monitoring contamination. Because the capability to transfer materials to Earth will be extremely limited, there is a strong need for in situ diagnostic capabilities. Nucleotide sequencing is a particularly powerful tool because it can be used to: (1) mitigate microbial risks to crew by allowing identification of microbes in water, in air, and on …

Simulation Of Energetic Particle Precipitation Effects During The 2003-2004 Arctic Winter, C. E. Randall, V. L. Harvey, L. A. Holt, D. R. Marsh, D. Kinnison, B. Funke, P. F. Bernath

Chemistry & Biochemistry Faculty Publications

Energetic particle precipitation (EPP) during the 2003-2004 Arctic winter led to the production and subsequent transport of reactive odd nitrogen (NO_x=NO+NO₂) from the mesosphere and lower thermosphere (MLT) into the stratosphere. This caused NO_x enhancements in the polar upper stratosphere in April 2004 that were unprecedented in the satellite record. Simulations of the 2003-2004 Arctic winter with the Whole Atmosphere Community Climate Model using Specified Dynamics (SD-WACCM) are compared to satellite measurements to assess our understanding of the observed NO_x enhancements. The comparisons show that SD-WACCM clearly displays the descent of NO_x produced …

Note: Improved Line Strengths Of Rovibrational And Rotational Transitions Within The X3Σ⁻ Ground State Of Nh, James S.A. Brooke, Peter F. Bernath, Colin M. Western

Chemistry & Biochemistry Faculty Publications

Recently, a line list including positions and transition strengths was published for the NH X³Σ⁻ rovibrational and rotational transitions. The calculation of the transition strengths requires a conversion of transition matrix elements from Hund’s case (b) to (a). The method of this conversion has recently been improved during other work on the OH X²Π rovibrational transitions, by removing an approximation that was present previously. The adjusted method has been applied to the NH line list, resulting in more accurate transition strengths. An updated line list is presented that contains all possible transitions with v′ and …

Small Carbon Chains In Circumstellar Envelopes, R. J. Hargreaves, K. Hinkle, P. F. Bernath

Chemistry & Biochemistry Faculty Publications

Observations of carbon-rich circumstellar envelopes were made using the Phoenix spectrograph on the Gemini South telescope to determine the abundance of small carbon chain molecules. Vibration-rotation lines of the ν3 antisymmetric stretch of C₃ near 2040 cm^-1 (4.902 μm) have been used to determine the column density for four carbon-rich circumstellar envelopes: CRL 865, CRL 1922, CRL 2023 and IRC +10216. We additionally calculate the column density of C₅ for IRC +10216, and provide an upper limit for five more objects. An upper limit estimate for the C₇ column density is also provided for IRC+10216. A …

Searching For Chemical Signatures Of Multiple Stellar Populations In The Old, Massive Open Cluster Ngc 6791, Angela Bragaglia, Christopher Sneden, Eugenio Carretta, Raffaele G. Gratton, Sara Lucatello, Peter F. Bernath, James S. A. Brooke, Ram S. Ram

Chemistry & Biochemistry Faculty Publications

Galactic open and globular clusters (OCs, GCs) appear to inhabit separate regions of the age-mass plane. However, the transition between them is not easily defined because there is some overlap between high-mass, old OCs and low-mass, young GCs. We are exploring the possibility of a clear-cut separation between OCs and GCs using an abundance feature that has been found so far only in GCs: (anti)correlations between light elements. Among the coupled abundance trends, the Na-O anticorrelation is the most widely studied. These anticorrelations are the signature of self-enrichment, i.e., of a formation mechanism that implies multiple generations of stars. Here …

Line Lists For The A2Π-X 2Σ+ (Red) And B2Σ+-X 2Σ+ (Violet) Systems Of Cn, 13c14n, And 12c15n, And Application To Astronomicalspectra, Christopher Sneden, Sara Lucatello, Ram S. Ram, James S. A. Brooke, Peter Bernath

Chemistry & Biochemistry Faculty Publications

New red and violet system line lists for the CN isotopologues ¹³C¹⁴N and ¹²C¹⁵N have been generated. These new transition data are combined with those previously derived for ¹²C¹⁴N, and applied to the determination of CNO abundances in the solar photosphere and in four red giant stars: Arcturus, the bright, very low-metallicity star HD 122563, and the carbon-enhanced metal-poor stars HD 196944 and HD 201626. When both red and violet system lines are detectable in a star, their derived N abundances are in good agreement. The mean N abundances determined in …

2014 Scas Annual Meeting Program

Journal of the South Carolina Academy of Science

No abstract provided.

Scas Officers And Council Members 2014-2015

Journal of the South Carolina Academy of Science

No abstract provided.

Table Of Contents

Journal of the South Carolina Academy of Science

No abstract provided.

Ice Caves On Extraterrestrial Bodies: What Are The Prospects For Speleogenesis And Detection?, Penelope J. Boston

The International Workshop on Ice Caves

Potential mechanisms for creating cavities in icy extraterrestrial bodies have been tentatively explored by several authors. On one hand we have examples of mechanisms that create caves in water ice here on Earth. In addition, there may be unique mechanisms on other Solar System objects that do not occur on Earth but might produce cavities, e.g. sublimation of comets upon perihelion passage. The methods of detecting such cavities depend upon the nature of the icy body in question, the potential for orbital or landed missions to visit those bodies in the future, and remote or landed methods for detecting the …

Dipole Bound Excited States Of Polycyclic Aromatic Hydrocarbons Containing Nitrogen And Their Relation To The Interstellar Medium, Mallory L. Theis

Honors College Theses

Polycyclic aromatic hydrocarbons (PAHs) are the most abundant type of molecule present in the interstellar medium (ISM). It has been hypothesized that nitrogen replacement within a ring is likely for PAHs present in the ISM. Additionally, electrons, protons, and hydrogen atoms are readily added to or removed from PAHs creating a truly diverse set of chemistries in various interstellar regions. The presence of a nitrogen within a PAH (called a PANH herein) that is additionally dehydrogenated leads to a neutral radical with a large dipole moment. It has recently been shown through the use of high-level quantum chemical computations for …

Exomol Molecular Line Lists V: The Ro-Vibrational Spectra Of Nacl And Kcl, Emma J. Barton, Christopher Chiu, Shirin Golpayegani, Sergei N. Yurchenko, Jonathan Tennyson, Daniel J. Frohman, Peter F. Bernath

Chemistry & Biochemistry Faculty Publications

Accurate rotation-vibration line lists for two molecules, NaCl and KCl, in their ground electronic states are presented. These line lists are suitable for temperatures relevant to exoplanetary atmospheres and cool stars (up to 3000 K). Isotopologues ²³Na³⁵Cl, ²³Na³⁷Cl, ³⁹K³⁵Cl, ³⁹K³⁷Cl, ⁴¹K³⁵Cl and ⁴¹K³⁷Cl are considered. Laboratory data were used to refine ab initio potential energy curves in order to compute accurate ro-vibrational energy levels. Einstein A coefficients are generated using newly determined ab initio dipole moment curves calculated using the CCSD(T) method. …