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2022

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Articles 61 - 90 of 104

Full-Text Articles in Atomic, Molecular and Optical Physics

Examining The Optical Properties Of Monosodium Urate For The Detection Of Gout Using A Magneto-Optical Device (Mod), Victoria Marino Apr 2022

Examining The Optical Properties Of Monosodium Urate For The Detection Of Gout Using A Magneto-Optical Device (Mod), Victoria Marino

Celebration of Scholarship 2022

The purpose of this research was to quantify the magnetooptical properties of monosodium urate (MSU) crystals that would allow for an easy diagnosis using a magneto-optical device (MOD). Characterization of these magnetic and optical properties was achieved by measuring the transmitted light intensity of a laser shining through a sample of monosodium urate with or without an applied (static) magnetic field. Using our theoretical model under the simplifying assumption that absorption is dominant, we determined that the extinction cross-section is σ𝑥 = 0.0127 cm3 /μg and we determined σ𝑧 using two different relationships which gave two distinctly different values. Due …

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Augmenting Field Nuclear Forensics Capabilities With Handheld Atomic Spectroscopy Devices For Nuclear Debris Analysis, Ashwin P. Rao, Christopher M. Sutphin, Christina L. Dugan Apr 2022

Augmenting Field Nuclear Forensics Capabilities With Handheld Atomic Spectroscopy Devices For Nuclear Debris Analysis, Ashwin P. Rao, Christopher M. Sutphin, Christina L. Dugan

Faculty Publications

The realm of technical nuclear forensics remains a critical part of joint counterproliferation capabilities. Since the passage of the Nuclear Forensics and Attribution Act (H.R.730) in 2010, the nuclear science community has undertaken steps to bolster national nuclear forensics capabilities under the National Technical Nuclear Forensics Center. Within the technical nuclear forensics umbrella, one particular area of interest involves developing capabilities for in-field analysis of nuclear material. This includes engaging in field training exercises across relevant branches of the military and investigating new technologies to conduct field nuclear forensic analyses. The integration of novel analytical technologies into real-world nuclear detection …

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Measurement Of Optical Rubidium Clock Frequency Spanning 65 Days, Nathan D. Lemke, Kyle W. Martin, River Beard, Benjamin K. Stuhl, Andrew J. Metcalf, John D. Elgin Mar 2022

Measurement Of Optical Rubidium Clock Frequency Spanning 65 Days, Nathan D. Lemke, Kyle W. Martin, River Beard, Benjamin K. Stuhl, Andrew J. Metcalf, John D. Elgin

Physics and Engineering Faculty Publications

Optical clocks are emerging as next-generation timekeeping devices with technological and scientific use cases. Simplified atomic sources such as vapor cells may offer a straightforward path to field use, but suffer from long-term frequency drifts and environmental sensitivities. Here, we measure a laboratory optical clock based on warm rubidium atoms and find low levels of drift on the month-long timescale. We observe and quantify helium contamination inside the glass vapor cell by gradually removing the helium via a vacuum apparatus. We quantify a drift rate of 4 x 10-15, a 10 day Allan deviation less than 5 x …

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Characterization Of Environmental Conditioning Of Lithium Hydride Using Spectroscopy And Machine Learning, Ryan E. Pinson Mar 2022

Characterization Of Environmental Conditioning Of Lithium Hydride Using Spectroscopy And Machine Learning, Ryan E. Pinson

Theses and Dissertations

Lithium compounds such as lithium hydride (LiH) and anhydrous lithium hydroxide (LiOH) have various applications in industry but are highly reactive when exposed to moisture and CO2. These reactions create new molecular forms, including compounds such as lithium oxide (Li2O), lithium hydroxide monohydrate (LiOH ·H2O), and lithium carbonate (Li2CO3). These new compounds degrade the effectiveness in applications using these compounds. The negative effects induced by new lithium compounds creates a need for the ability to characterize the in-growth of such compounds. To study these in-growths, this work will present environmental …

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Phenanthrene: Establishing Lower And Upper Bounds To The Binding Energy Of A Very Weakly Bound Anion, Elisabeth Gruber, Siegfried Kollotzek, Stefan Bergmeister, Fabio Zappa, Milan Ončák, Paul Scheier, Olof E. Echt Feb 2022

Phenanthrene: Establishing Lower And Upper Bounds To The Binding Energy Of A Very Weakly Bound Anion, Elisabeth Gruber, Siegfried Kollotzek, Stefan Bergmeister, Fabio Zappa, Milan Ončák, Paul Scheier, Olof E. Echt

Faculty Publications

Quite a few molecules do not form stable anions that survive the time needed for their detection; their electron affinities (EA) are either very small or negative. How does one measure the EA if the anion cannot be observed? Or, at least, can one establish lower and upper bounds to their EA? We propose two approaches that provide lower and upper bounds. We choose the phenanthrene (Ph) molecule whose EA is controversial. Through competition between helium evaporation and electron detachment in HenPh- clusters, formed in helium nanodroplets, we estimate the lower bound of the vertical detachment energy …

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Separating Non-Linear Optical Signals Of A Sample From High Harmonic Radiation In A Soft X-Ray Free Electron Laser, Toshihide Sumi, Masafumi Horio, Tomoaki Senoo, Tetsuya Wada, Yuki Tsujikawa, Xiaoni Zhang, Paul Manset, Mihoko Araki, Yasuyuki Hirata, Walter S. Drisdell, John W. Freeland, Angelique Amadno, Michael Zuerch, Yuya Kubota, Shigeki Owada, Kensuke Tono, Makina Yabashi, Craig P. Schwartz, Iwao Matsuda Feb 2022

Separating Non-Linear Optical Signals Of A Sample From High Harmonic Radiation In A Soft X-Ray Free Electron Laser, Toshihide Sumi, Masafumi Horio, Tomoaki Senoo, Tetsuya Wada, Yuki Tsujikawa, Xiaoni Zhang, Paul Manset, Mihoko Araki, Yasuyuki Hirata, Walter S. Drisdell, John W. Freeland, Angelique Amadno, Michael Zuerch, Yuya Kubota, Shigeki Owada, Kensuke Tono, Makina Yabashi, Craig P. Schwartz, Iwao Matsuda

Nevada Extreme Conditions Laboratory Faculty Research

Second harmonic generation (SHG) is a unique non-linear optical effect that can be used to investigate chemical states of molecules at surfaces/interfaces. By the use of soft X-rays, SHG gains element selectivity through the inner-core excitation resonance. However, it is challenging to observe SHG signals separately from the second-order light generated from the undulator. Here, we report a new ellipsometry method for soft X-ray SHG to suppress the contribution of second-harmonic radiation from the light source. Through measurements of a GaAs(100) crystal, we demonstrate that pure SHG signals can be obtained for the horizontally polarized component. The present method is …

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Cu2+ And Cu3+ Acceptors In Β-Ga2O3 Crystals: A Magnetic Resonance And Optical Absorption Study, Timothy D. Gustafson, Nancy C. Giles, Brian C. Holloway, Christopher A. Lenyk, J. Jesenovec, J. S. Mccloy, M. D. Mccluskey, Larry E. Halliburton Feb 2022

Cu2+ And Cu3+ Acceptors In Β-Ga2O3 Crystals: A Magnetic Resonance And Optical Absorption Study, Timothy D. Gustafson, Nancy C. Giles, Brian C. Holloway, Christopher A. Lenyk, J. Jesenovec, J. S. Mccloy, M. D. Mccluskey, Larry E. Halliburton

Faculty Publications

Electron paramagnetic resonance (EPR) and optical absorption are used to characterize Cu2+ (3d9) and Cu3+ (3d8) ions in Cu-doped β-Ga2O3. These Cu ions are singly ionized acceptors and neutral acceptors, respectively (in semiconductor notation, they are Cu− and Cu0 acceptors). Two distinct Cu2+ EPR spectra are observed in the as-grown crystals. We refer to them as Cu2+(A) and Cu2+(B). Spin-Hamiltonian parameters (a g matrix and a 63,65Cu hyperfine matrix) are obtained from the angular dependence of each spectrum. Additional electron-nuclear double resonance …

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Atomistic Simulation Of Na+ And Cl- Ions Binding Mechanisms To Tobermorite 14Å As A Model For Alkali Activated Cements, Ahmed Abdelkawy Jan 2022

Atomistic Simulation Of Na+ And Cl- Ions Binding Mechanisms To Tobermorite 14Å As A Model For Alkali Activated Cements, Ahmed Abdelkawy

Theses and Dissertations

The production of ordinary Portland cement (OPC) is responsible for ~8% of all man-made CO2 emissions. Unfortunately, due to the continuous increase in the number of construction projects, and since virtually all projects depend on hardened cement from the hydration of OPC as the main binding material, the production of OPC is not expected to decrease. Alkali-activated cement produced from the alkaline activation of byproducts of industries, such as iron and coal industries, or processed clays represents a potential substitute for OPC. However, the interaction of the reaction products of AAC with corrosive ions from the environment, such as Cl-, …

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Morphological Phenotypes, Cell Division, And Gene Expression Of Escherichia Coli Under High Concentration Of Sodium Sulfate, Khanh Nguyen, Pradeep Kumar Jan 2022

Morphological Phenotypes, Cell Division, And Gene Expression Of Escherichia Coli Under High Concentration Of Sodium Sulfate, Khanh Nguyen, Pradeep Kumar

Physics Faculty Publications and Presentations

Sodium and sulfate ions are among the suggested abundant ions on Europa, a moon of Jupiter. In order to investigate the potential habitability of Europa, we study the effects of sodium sulfate (Na2SO4) on a non-halophilic bacterium by subjecting Escherichia coli (E. coli) to a wide range of Na2SO4 concentrations (0–1.0 m). We discover that, as the concentration of sodium sulfate increases, the biomass doubling time increases and the cell growth is completely inhibited at 1.0" role="presentation" style="box-sizing: border-box; max-height: none; display: inline; line-height: normal; font-size: 13.2px; text-align: left; word-spacing: normal; overflow-wrap: normal; white-space: nowrap; float: none; direction: ltr; max-width: …

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Development Of Advanced Machine Learning Models For Analysis Of Plutonium Surrogate Optical Emission Spectra, Ashwin P. Rao, Phillip R. Jenkins, John D. Auxier Ii, Michael B. Shattan, Anil K. Patnaik Jan 2022

Development Of Advanced Machine Learning Models For Analysis Of Plutonium Surrogate Optical Emission Spectra, Ashwin P. Rao, Phillip R. Jenkins, John D. Auxier Ii, Michael B. Shattan, Anil K. Patnaik

Faculty Publications

This work investigates and applies machine learning paradigms seldom seen in analytical spectroscopy for quantification of gallium in cerium matrices via processing of laser-plasma spectra. Ensemble regressions, support vector machine regressions, Gaussian kernel regressions, and artificial neural network techniques are trained and tested on cerium-gallium pellet spectra. A thorough hyperparameter optimization experiment is conducted initially to determine the best design features for each model. The optimized models are evaluated for sensitivity and precision using the limit of detection (LoD) and root mean-squared error of prediction (RMSEP) metrics, respectively. Gaussian kernel regression yields the superlative predictive model with an RMSEP of …

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Preparing A Gamma Ray Instrument For Space Flight, Peter A. Jenke, Michael Briggs Jan 2022

Preparing A Gamma Ray Instrument For Space Flight, Peter A. Jenke, Michael Briggs

Summer Community of Scholars (RCEU and HCR) Project Proposals

No abstract provided.

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Polarimetric Characterization Of Unique Optical Elements, Don A. Gregory Jan 2022

Polarimetric Characterization Of Unique Optical Elements, Don A. Gregory

Summer Community of Scholars (RCEU and HCR) Project Proposals

No abstract provided.

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What Happens When Transition Metal Trichalcogenides Are Interfaced With Gold?, Archit Dhingra, Dmitri E. Nikonov, Alexey Lipatov, Alexander Sinitskii, Peter Dowben Jan 2022

What Happens When Transition Metal Trichalcogenides Are Interfaced With Gold?, Archit Dhingra, Dmitri E. Nikonov, Alexey Lipatov, Alexander Sinitskii, Peter Dowben

Peter Dowben Publications

Transition metal trichalcogenides (TMTs) are two-dimensional (2D) systems with quasi-one-dimensional (quasi-1D) chains. These 2D materials are less susceptible to undesirable edge defects, which enhances their promise for low-dimensional optical and electronic device applications. However, so far, the performance of 2D devices based on TMTs has been hampered by contact-related issues. Therefore, in this review, a diligent effort has been made to both elucidate and summarize the interfacial interactions between gold and various TMTs, namely, In4Se3, TiS3, ZrS3, HfS3, and HfSe3. X-ray photoemission spectroscopy data, supported by the results …

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Computational And Experimental Studies Of Adsorption And Reactions On Molybdenum Nitride And Silica Covered Ruthenium Surfaces, Muhammad Sajid Jan 2022

Computational And Experimental Studies Of Adsorption And Reactions On Molybdenum Nitride And Silica Covered Ruthenium Surfaces, Muhammad Sajid

Electronic Theses and Dissertations, 2020-2023

Fundamental studies of material surfaces are of continued interest to the development and improvement of many modern technologies, e.g. catalysis, energy efficient electronics, and high-capacity batteries etc. This dissertation targets two distinct sets of molecule-surface interactions relevant to the continued development of structure-property correlations using tools from Density Functional Theory with added verification from ultrahigh vacuum surface-science experiments. These include Haber-Bosch interactions at molybdenum-nitride surfaces and separation-dependent interactions between simple aromatics and Ru(0001) used to model a metal contact of Organic Electronic Devices (OEDs). In the first study, we focus on computational modelling of nitrogen fixation reactions on Mo- and …

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Design Of A High-Power Terahertz Emitter Array Using A High-Temperature Superconductor, Ruqayyah Shouk Jan 2022

Design Of A High-Power Terahertz Emitter Array Using A High-Temperature Superconductor, Ruqayyah Shouk

Electronic Theses and Dissertations, 2020-2023

By applying a dc voltage V across the stack of intrinsic Josephson junctions naturally present in the high-temperature superconductor consisting of two parts bismuth, two parts strontium, one part calcium, two parts copper, and a bit more than eight parts oxygen, several groups have been able to obtain coherent THz emission at output powers in the µW range. In order to enhance the output power well into the mW range suitable for many applications, we have studied a compact design of a stand-alone mesa array with gold layers on the top and bottom of the superconductor. In this design, an …

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A Modulated Structure Derived From The Xa-Type Mn2Rusn Heusler Compound, Xingzhong Li, Wen-Yong Zhang, Ralph Skomski, David J. Sellmyer Jan 2022

A Modulated Structure Derived From The Xa-Type Mn2Rusn Heusler Compound, Xingzhong Li, Wen-Yong Zhang, Ralph Skomski, David J. Sellmyer

Nebraska Center for Materials and Nanoscience: Faculty Publications

A modulated structure derived from the inverse Heusler phase (the XA-type and the disordered variant L21B-type) has been observed in rapidly quenched Mn2RuSn ribbons. The powder X-ray diffraction pattern of the quenched ribbons can be indexed as an L21B-type structure. Electron diffraction patterns of the new structure mostly resemble those of the XA-type (and the disordered variant L21B-type) structure and additional reflections with denser spacing indicate a long periodicity. Orthogonal domains of the modulated structure were revealed by a selected-area electron diffraction pattern and the corresponding dark-field transmission electron microscopy images. The structure was …

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Localization Effects And Anomalous Hall Conductivity In A Disordered 3d Ferromagnet, Paul M. Shand, Y. Moua, G. Baker, Shah R. Valloppilly, Pavel V. Lukashev, Parashu Kharel Jan 2022

Localization Effects And Anomalous Hall Conductivity In A Disordered 3d Ferromagnet, Paul M. Shand, Y. Moua, G. Baker, Shah R. Valloppilly, Pavel V. Lukashev, Parashu Kharel

Nebraska Center for Materials and Nanoscience: Faculty Publications

We have prepared the Heusler alloy CoFeV0.5Mn0.5Si in bulk form via arc melting. CoFeV0.5Mn0.5Si is ferromagnetic with a Curie temperature of 657 K. The longitudinal resistivity exhibits a minimum at 150 K, which is attributable to competition between quantum interference corrections at low temperatures and inelastic scattering at higher temperatures. The magnetoresistance (MR) is positive and nearly linear at low temperatures and becomes negative at temperatures close to room temperature. The positive MR in the quantum correction regime is evidence of the presence of the enhanced electron interaction as a contributor to …

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Physics And Applications Of Space-Time Wave Packets, Murat Yessenov Jan 2022

Physics And Applications Of Space-Time Wave Packets, Murat Yessenov

Electronic Theses and Dissertations, 2020-2023

Space-time wave packets (STWP) constitute a broad class of pulsed optical fields that are rigidly transported in linear media without diffraction or dispersion, and are therefore propagation-invariant in absence of optical nonlinearities or waveguiding structures. Such wave packets exhibit unique characteristics, such as controllable group velocities in free space and exotic refractive phenomena. At the root of these behaviors is a fundamental feature underpinning STWP: their spectra are not separable with respect to the spatial and temporal degrees of freedom. Indeed, the spatio-temporal structure is endowed with angular dispersion, in which each spatial frequency is associated with a single prescribed …

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Control Of Coherence In Attosecond Atomic Ionization, Saad Mehmood Jan 2022

Control Of Coherence In Attosecond Atomic Ionization, Saad Mehmood

Electronic Theses and Dissertations, 2020-2023

The motion of electrons in atoms, molecules, and in condensed matter unfolds on a time scale from the attosecond (1 as = 10-18 s) to several femtoseconds (1 fs= 10-15 s). The advent of attosecond light pulses has opened the way to the time-resolved study of electronic motion and of ionization processes using pump-probe spectroscopy. In this thesis, we examine three aspects of the ionization dynamics in poly-electronic atoms: i) the coherence of the emerging charged fragments, ii) two-photon ionization pathways, and iii) the reconstruction of photoionization amplitudes from experimental observable. We focus on the role of autoionizing states and …

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Apparatus Improvement And Characterisation For Experiments On Ultra-Cold Plasmas., Jakub Bystrický Jan 2022

Apparatus Improvement And Characterisation For Experiments On Ultra-Cold Plasmas., Jakub Bystrický

Honors Theses

Apparatus for creating ultra-cold neutral plasmas (UNPs) was improved and data on plasma expansion was collected. We increase the trapping efficiency of a quadrupole magneto-optical trap (MOT) by installing a tapered amplifier to increase the power of the cooling laser used to trap atoms. We achieve an improvement in density of trapped atoms from 1 x 1010 cm-3 to 2.5 - 4.5 x 1010 cm-3. In addition, to improve precision and decrease systematic error, the magnetic field induced by inductive current in the MOT's anti-helmholtz coils was suppressed. This was achieved by installing a KEPCO …

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Aspects On The Quantum Dynamics Of A System Coupled To A Bosonic Environment, Qidong Xu Jan 2022

Aspects On The Quantum Dynamics Of A System Coupled To A Bosonic Environment, Qidong Xu

Dartmouth College Ph.D Dissertations

In this work we study various aspects of the quantum dynamics for a system coupled to a Bosonic environment, which is described by a collection of quantum harmonic oscillators or a quantum field. We first consider two quantum mechanical oscillator system-bath models obtained by dimensionally truncating linearized gravity coupled to a massive scalar field and scalar QED, and we show that they separately map onto the phase damped oscillator model and the oscillator system subject to two-photon damping. The phase damped oscillator model also corresponds to the optomechanical system with an acoustic field environment, and we study the acoustic environment …

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Applications Of A Combined Approach Of Kinetic Monte Carlo Simulations And Machine Learning To Model Atomic Layer Deposition (Ald) Of Metal Oxides, Emily Justus Jan 2022

Applications Of A Combined Approach Of Kinetic Monte Carlo Simulations And Machine Learning To Model Atomic Layer Deposition (Ald) Of Metal Oxides, Emily Justus

Graduate Theses/Dissertations

Metal-oxides such as ZnO or Al2O3 synthesized through Atomic Layer Deposition (ALD) have been of great research interest as the candidate materials for ultra-thin tunnel barriers. In this study, I have applied a 3D on-lattice Kinetic Monte Carlo (kMC) code developed by Timo Weckman’s group to simulate the growth mechanisms of the tunnel barrier layer and to evaluate the role of various experimentally relevant factors in the ALD processes. I have systematically studied the effect of parameters such as the chamber pressure temperature, pulse, and purge times. The database generated from the kMC simulations was subsequently used …

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Review Of Current Reactive Force Field Potentials For Use In Simulating The Atomic Layer Deposition Of Alumina On Aluminum, Devon T. Romine Jan 2022

Review Of Current Reactive Force Field Potentials For Use In Simulating The Atomic Layer Deposition Of Alumina On Aluminum, Devon T. Romine

Graduate Theses/Dissertations

Alumina has recently garnered quite a bit of attention for use as a tunnel barrier in Josephson tunnel junctions. The quality of the metal oxide layer in the Josephson tunnel junction is a key factor in its effectiveness. To optimize the deposition method of alumina, we need a deep understanding of the large-scale surface interactions that cannot be reached using ab initio molecular dynamics. In this study, I have compared two existing reactive force field (ReaxFF) parameters to determine their abilities to model the atomic layer deposition (ALD) of alumina on an aluminum surface. ReaxFF molecular dynamics was chosen because …

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Nonlinear Light - Matter Interactions Of Ultrafast High Intensity Laser Pulses, Henry Meyer Jan 2022

Nonlinear Light - Matter Interactions Of Ultrafast High Intensity Laser Pulses, Henry Meyer

Dissertations and Theses

This thesis focuses on the key nonlinear optical effects that arise from the interactions of intense ultrafast laser pulses with various states of matter. These interactions involve electronic and molecular states and yield new information on the underlying fundamental processes that govern the molecular world. Modern day lasers offer ultrashort pulses, high intensities, and complex polarizations and wavefronts. These extreme conditions have profound effect on the optical properties and behaviors of electronic and molecular states within a material. The changes in these mechanisms effect generation of nonlinear optics, such supercontinuum (SC), stimulated Raman (SRS), self-focusing and filamentation, conical emission (CE), …

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Using Powder Diffraction To Give Insight Into Structures Of Ir2(Diisocyanomenthane)4x2 [Dimen] (X = Cl; Pf6; Bph4), Mairead Brownell Jan 2022

Using Powder Diffraction To Give Insight Into Structures Of Ir2(Diisocyanomenthane)4x2 [Dimen] (X = Cl; Pf6; Bph4), Mairead Brownell

Scripps Senior Theses

Ir2(dimen)42+ (dimen = 1,8-diisocyanomenthane) has been studied extensively as model compound to better understand catalysis of photochemical reactions. Although Ir2(dimen)42+ has been used primarily to observe the photophysical changes of metal-metal transitions, it gives great insight into the transitions that allow other d8-d8 metal complexes to undergo photochemical processes and generate hydrogen gas. The large visible range by which Ir2(dimen)42+ (1) can be electronically excited in solution is indicative of its two solution phase ground states, which interestingly have been hypothesized to resemble two unique packing structures observed in the powder state. In this study, the powder diffraction patterns of …

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Perspectives On Determinism In Quantum Mechanics: Born, Bohm, And The 'Quantal Newtonian' Laws, Viraht Sahni Jan 2022

Perspectives On Determinism In Quantum Mechanics: Born, Bohm, And The 'Quantal Newtonian' Laws, Viraht Sahni

Publications and Research

Quantum mechanics has a deterministic Schrödinger equation for the wave function. The Göttingen-Copenhagen statistical interpretation is based on the Born Rule that interprets the wave function as a ‘probability amplitude’. A precept of this interpretation is the lack of determinism in quantum mechanics. The Bohm interpretation is that the wave function is a source of a field experienced by the electrons, thereby attributing determinism to quantum theory. In this paper we present a new perspective on such determinism. The ideas are based on the equations of motion or ‘Quantal Newtonian’ Laws obeyed by each electron. These Laws, derived from the …

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Theoretical Investigation On Optical Properties Of 2d Materials And Mechanical Properties Of Polymer Composites At Molecular Level, Geeta Sachdeva Jan 2022

Theoretical Investigation On Optical Properties Of 2d Materials And Mechanical Properties Of Polymer Composites At Molecular Level, Geeta Sachdeva

Dissertations, Master's Theses and Master's Reports

The field of two-dimensional (2D) layered materials provides a new platform for studying diverse physical phenomena that are scientifically interesting and relevant for technological applications. Theoretical predictions from atomically resolved computational simulations of 2D materials play a pivotal role in designing and advancing these developments. The focus of this thesis is 2D materials especially graphene and BN studied using density functional theory (DFT) and molecular dynamics (MD) simulations. In the first half of the thesis, the electronic structure and optical properties are discussed for graphene, antimonene, and borophene. It is found that the absorbance in (atomically flat) multilayer antimonene (group …

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A Local Mode Study Of Ring Puckering Effects In The Infrared Spectra Of Cyclopentane, Edwin L. Sibert Iii, Peter F. Bernath Jan 2022

A Local Mode Study Of Ring Puckering Effects In The Infrared Spectra Of Cyclopentane, Edwin L. Sibert Iii, Peter F. Bernath

Chemistry & Biochemistry Faculty Publications

We report and interpret recently recorded high-resolution infrared spectra for the fundamentals of the CH2 scissors and CH stretches of gas phase cyclopentane at −26.1 and −50 ○C, respectively. We extend previous theoretical studies of this molecule, which is known to undergo barrierless pseudorotation due to ring puckering, by constructing local mode Hamiltonians of the stretching and scissor vibrations for which the frequencies, couplings, and linear dipoles are calculated as functions of the pseudorotation angle using B3LYP/6-311++(d,p) and MP2/cc-pVTZ levels of theory. Symmetrization (D5h) of the vibrational basis sets leads to simple vibration/pseudorotation Hamiltonians whose solutions …

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The Calculated Photon: Visualization Of A Quantum Field, Martin K. Ligare, Ryan Oliveri Jan 2022

The Calculated Photon: Visualization Of A Quantum Field, Martin K. Ligare, Ryan Oliveri

Faculty Journal Articles

We calculate spatial localization and phase properties of spontaneously emitted photons. Our model is simple yet fully quantized: the emitting atom is a two-level atom located in a one-dimensional multimode optical cavity. Although the photon state vector does not have a position-space representation, the expectation value of the square of the electric field operator (intensity) is spatially localized and this pattern shifts at the speed of light. The emitted photon exhibits classical-like phase properties in the intensity expectation value when it ‘‘interferes with itself’’ after reflection. The phase properties of the emitted radiation are also evident at times sufficiently long …

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The Hitran2020 Molecular Spectroscopic Database, I. E. Gordon, L. S. Rothman, R. J. Hargreaves, R. Hashemi, E. V. Karlovets, F. M. Skinner, E. K. Conway, C. Hill, R. V. Kochanov, Y. Tan, P. Wcisło, A.A. Finenko, K. Nelson, P. F. Bernath, M. Birk, V. Boudon, A. Campargue, K. V. Chance, A. Coustenis, B. J. Drouin, J.-M. Flaud, R. R. Gamache, J. T. Hodges, D. Jacquemart, E. J. Mlawer, A. V. Nikitin, V.I. Perevalov, M. Rotger, J. Tennyson, G. C. Toon, H. Tran, V. G. Tyuterev, E. M. Adkins, A. Baker, A. Barbe, E. Canè, A. G. Császár, A. Dudaryonok, O. Egorov, A. J. Fleisher, H. Fleurbaey, A. Foltynowicz, T. Furtenbacher, J. J. Harrison, J.M. Hartmann, V.- M. Horneman, X. Huang, T. Karman, J. Karns, S. Kassi, I. Kleiner, V. Kofman, F. Kwabia-Tchana, N.N. Lavrentieva, T. J. Lee, D. A. Long, A. A. Lukashevskaya, O. M. Lyulin, V. Yu Makhnev, W. Matt, S. T. Massie, M. Melosso, S. N. Mikhailenko, D. Mondelain, H.S.P. Müller, O. V. Naumenko, A. Perrin, O. L. Polyansky, E. Raddaoui, P. L. Raston, Z. D. Reed, M. Rey, C. Richard, R. Tóbiás, I. Sadiek, D. W. Schwenke, E. Starikova, K. Sung, F. Tamassia, S. A. Tashkun, J. Vander Auwera, I.A. Vasilenko, A.A. Vigasin, G.L. Villanueva, B. Vispoel, G. Wagner, A. Yachmenev, S. N. Yurchenko Jan 2022

The Hitran2020 Molecular Spectroscopic Database, I. E. Gordon, L. S. Rothman, R. J. Hargreaves, R. Hashemi, E. V. Karlovets, F. M. Skinner, E. K. Conway, C. Hill, R. V. Kochanov, Y. Tan, P. Wcisło, A.A. Finenko, K. Nelson, P. F. Bernath, M. Birk, V. Boudon, A. Campargue, K. V. Chance, A. Coustenis, B. J. Drouin, J.-M. Flaud, R. R. Gamache, J. T. Hodges, D. Jacquemart, E. J. Mlawer, A. V. Nikitin, V.I. Perevalov, M. Rotger, J. Tennyson, G. C. Toon, H. Tran, V. G. Tyuterev, E. M. Adkins, A. Baker, A. Barbe, E. Canè, A. G. Császár, A. Dudaryonok, O. Egorov, A. J. Fleisher, H. Fleurbaey, A. Foltynowicz, T. Furtenbacher, J. J. Harrison, J.M. Hartmann, V.- M. Horneman, X. Huang, T. Karman, J. Karns, S. Kassi, I. Kleiner, V. Kofman, F. Kwabia-Tchana, N.N. Lavrentieva, T. J. Lee, D. A. Long, A. A. Lukashevskaya, O. M. Lyulin, V. Yu Makhnev, W. Matt, S. T. Massie, M. Melosso, S. N. Mikhailenko, D. Mondelain, H.S.P. Müller, O. V. Naumenko, A. Perrin, O. L. Polyansky, E. Raddaoui, P. L. Raston, Z. D. Reed, M. Rey, C. Richard, R. Tóbiás, I. Sadiek, D. W. Schwenke, E. Starikova, K. Sung, F. Tamassia, S. A. Tashkun, J. Vander Auwera, I.A. Vasilenko, A.A. Vigasin, G.L. Villanueva, B. Vispoel, G. Wagner, A. Yachmenev, S. N. Yurchenko

Chemistry & Biochemistry Faculty Publications

The HITRAN database is a compilation of molecular spectroscopic parameters. It was established in the early 1970s and is used by various computer codes to predict and simulate the transmission and emission of light in gaseous media (with an emphasis on terrestrial and planetary atmospheres). The HITRAN compilation is composed of five major components: the line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, experimental infrared absorption cross-sections (for molecules where it is not yet feasible for representation in a line-by-line form), collision-induced absorption data, aerosol indices of refraction, and general tables (including partition sums) that apply globally to the data. …

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