Quantum Physics Commons^™

H-Atom Ladder Operator Revisited, Carl W. David

Chemistry Education Materials

An error laden note (Am. J. Phys., 34, 984,(1966)) concerning the ladder operator solution to the hydrogen atom electronic energy levels is corrected.

Computational Modeling Of Charge And Excitation Energy Transfer Dynamics In Complex Environments, Ning Chen

Dissertations, Theses, and Capstone Projects

This thesis describes computational simulations of charge and exciton dynamics and quantum calculations of organic conjugated oligomers. A comprehensive computational study of charge hopping dynamics was conducted for a model of disordered chain of sites coupled to quantum environments. Time-dependent mean square displacement, diffusion constant, and mobility were calculated by three different computational methods for solving the master equation, which validate the accuracy of calculations. Approximate rate kernels were also tested to understand the effects of approximations in representing quantum environments. In addition to the effects of temperature and disorder, different values of the gradient in the site energy were …

Recent Developments In The Pyscf Program Package, Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus J. Eriksen, Yang Gao, Sheng Gun, Jan Hermann, Matthew R. Hermes, Kevin Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D. Mcclain, Mario Motta, Bastien Mussard, Hung Q. Pham, Artem Pulkin, Wirawan Purwanto, Paul J. Robinson, Enrico Ronca, Elvira R. Sayfutyarova, Maximillian Scheurer, Henry F. Schurkus, James E.T. Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K. Wagner, Xiao Wang, Alec White, James Daniel Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Yu Sokolov, Garnet Kin-Lic Chan

University Administration Publications

PySCF is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows. This paper explains the design and philosophy behind PySCF that enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using PySCF as a development environment. We then summarize the capabilities of PySCF for molecular and solid-state simulations. Finally, we describe the growing ecosystem of projects that use PySCF across the domains of quantum chemistry, materials science, machine learning, and …

Some Fermi-Lowdin Orbital Self-Interaction Correction Studies On Atomic Systems, Christopher Alexis Ibarra

Open Access Theses & Dissertations

Density Function Theory (DFT) is a popular quantum chemistry calculation method with many appeals but also deficiencies. Many modification and additions to the method have been made over the years, such as self-interaction corrections and new density functional approximations. We review here the theoretical background needed for a basic understanding of quantum chemistry calculations. In addition, we present the quantum chemistry calculation method used in this paper called Fermi-Lowdin Self-Interaction Correction (FLOSIC), including the base code it was implemented on, the Naval Research Laboratory Molecular Orbital Library (NRLMOL) Code, and the resulting modified code simply called FLOSIC. Furthermore, we explore …

Stereodynamical Control Of A Quantum Scattering Resonance In Cold Molecular Collisions, Pablo G. Jambrina, James F.E. Croft, Hua Guo, Mark Brouard, Balakrishnan Naduvalath, F. Javier Aoiz

Chemistry and Biochemistry Faculty Research

Cold collisions of light molecules are often dominated by a single partial wave resonance. For the rotational quenching of HD (v=1, j=2) by collisions with ground state para-H2, the process is dominated by a single L=2 partial wave resonance centered around 0.1 K. Here, we show that this resonance can be switched on or off simply by appropriate alignment of the HD rotational angular momentum relative to the initial velocity vector, thereby enabling complete control of the collision outcome.

Phantoms In Science: Nietzsche's Nonobjectivity On Planck's Quanta, Donald Richard Dickerson Iii

Undergraduate Theses

What does Maxwell Planck's concept of phantomness suggest about the epistemological basis of science and how might a Nietzschean critique reveal solution to the weaknesses revealed? With his solution to Kirchoff's equation, Maxwell Planck launched the paradigm of quantum physics. This same solution undermined much of current understandings of science versus pseudoscience. Using Nietzsche's perspectivism and other philosophical critiques, Planck's answer to blackbody radiation is used to highlight the troubles with phantom problems in science and how to try to direct science towards a more holistic and complete scientific approach.

Characterization Of Polymers Containing Ferrocene And Imidazole With Density Functional Theory, Eric Mullins

Electronic Theses & Dissertations

Electrochemical and UV-Vis studies on these polymers in the presence of aqueous solutions containing metal ions have revealed significant modifications in the electrochemical properties and absorption spectra. These modifications in electrochemical properties could be attributed to the ability of the imidazole to coordinate with metal ions, increasing its electron deficiency and enhancing oxidization of the nearby ferrocene moiety if it is in close proximity with imidazole. However, the mechanism of interaction between the imidazole and metal ions, as well as the equilibrium geometry of the resulting polymer-metal ion complex is unknown.

In this thesis, density functional theory (DFT) was used …

Improved Partial Charge Models In Siliceous Zeolites For The Simulation Of Adsorption And Identification Of Catalytic Sites, Jarod J. Wolffis

UNLV Theses, Dissertations, Professional Papers, and Capstones

Utilization of computational modelling and simulation is expanding as computer processing power has increased and as new tools have been developed. This thesis focuses on efforts to improve the accuracy of simulations in aluminosilicate zeolites, an industrially important category of materials for catalysis and separations. For these sorbents, partial atomic charge represents a critical parameter in molecular mechanics simulations, determining the Coulombic non-bonding interaction. Partial charges may also be used as a measure of important physical parameters of the system such as the degree of covalency or the relative acidity of catalytic sites. We compare several common methods for predicting …

Silver Nanoparticles As A Potential Solar Absorber, Benjamin Hardy

Honors Projects

This work reports the development of Silver nanoparticles implanted into a polymer as a solar absorber. The plasmonic nature of silver nanoparticle allows for adjustments to be made in its UV-VIS-NIR absorbance spectrum. A combination of different sized/shaped particles could result in ideal absorption of the majority of the solar spectrum. Allotting this with the stability of a polymer leads to potential solids or solutions that could work as a solar absorber. Tests were also performed to determine whether or not UV-C irradiation during synthesis effects the characteristics of silver nanoparticles, in particular the absorbance. Successful synthesis of silver nanoparticle …

Manifestations Of Classical Physics In The Quantum Evolution Of Correlated Spin States In Pulsed Nmr Experiments, Martin K. Ligare

Faculty Journal Articles

Multiple-pulse NMR experiments are a powerful tool for the investigation of mole- cules with coupled nuclear spins. The product operator formalism provides a way to understand the quantum evolution of an ensemble of weakly coupled spins in such experiments using some of the more intuitive concepts of classical physics and semi- classical vector representations. In this paper I present a new way in which to inter- pret the quantum evolution of an ensemble of spins. I recast the quantum problem in terms of mixtures of pure states of two spins whose expectation values evolve identi- cally to those of classical …

Concerted Hydrogen-Bond Breaking By Quantum Tunneling In The Water Hexamer Prism, Jeremy O. Richardson, Cristobal Perez, Simon Lobsiger, Adam A. Reid, Berhane Temelso, George C. Shields, Zbigniew Kisiel, David J. Wales, Brooks H. Pate, Stuart C. Althorpe

Faculty Journal Articles

The nature of the intermolecular forces between water molecules is the same in small hydrogen-bonded clusters as in the bulk. The rotational spectra of the clusters therefore give insight into the intermolecular forces present in liquid water and ice. The water hexamer is the smallest water cluster to support low-energy structures with branched three-dimensional

hydrogen-bond networks, rather than cyclic two-dimensional topologies. Here we report measurements of splitting patterns in rotational transitions of the water hexamer prism, and we used quantum simulations to show that they result from geared and antigeared rotations of a pair of water molecules. Unlike previously reported …

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 …

Isotropic Oscillator Under A Magnetic And Spatially Varying Electric Field, David L. Frost Mr., Frank Hagelberg

Undergraduate Honors Theses

We investigate the energy levels of a particle confined in the isotropic oscillator potential with a magnetic and spatially varying electric field. Here we are able to exactly solve the Schrodinger equation, using matrix methods, for the first excited states. To this end we find that the spatial gradient of the electric field acts as a magnetic field in certain circumstances. Here we present the changes in the energy levels as functions of the electric field, and other parameters.

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 …

Solar Energy Conversion And Control Using Organic Photovoltaic Cells, Kurt Wade Woods

Masters Theses & Specialist Projects

Organic photovoltaic (OPV) cells are advanced, newly emerging technologies that are lightweight, mechanically flexible devices with highthroughput processes from low cost material in a variety of colors. Rathnayake et al. of Western Kentucky University have developed a nanostructure-based OPV cell. Presented in this thesis is a model and simulation of a generalized PV powered system that can predict the performance of solar arrays in various environmental conditions. The simulation has been carried out in Matlab/Simulink, and upon entering the cell’s parameters, it provides key electrical characteristics such as the cell’s I-V curve and efficiency information. The total system that is …

Investigation Of Major Intermolecular Interactions In 7,8-Dihydrobenzo(K)Phenanthridin-6(5h)-One Crystal Using Quantum Calculations And Crystallographic Visualization Programs, Zhiwei Liao, Tonglei Li, Mingtao Zhang

The Summer Undergraduate Research Fellowship (SURF) Symposium

Currently, tablets and capsules are the most common ways of delivering drugs. The active pharmaceutical ingredients and excipients used to make those tablets and capsules are in their crystalline form generally. However, a single molecule can form multiple different crystal structures because of different packing arrangements of the molecules. These different crystal structures have identical chemical composition but different properties such as solubility, density, stability, etc. This phenomenon is called polymorphism. Occurrence of polymorphism could be a disaster for both patients and pharmaceutical companies, as the drug could lose its efficacy due to changes in properties. Studying intermolecular interactions in …

Density Functional Theory And The Calculation Of Tcmg2O4 Spinel Lattice Parameters, Jon Karlo Macias

Physics

The cohesive energy, lattice constant and bulk modulus of two simple HCP crystal structures of magnesium and technetium were calculated using the vienna ab initio simulation package (VASP) which is based on density functional theory (DFT). The same properties were determined for TcMg₂O₄ spinel. The theoretical results of the lattice constant of the pure crystals were compared to experimental results and found to be in excellent agreement with a difference of less than 2%. The results for the lattice constant of the TcMg₂O₄ spinel were found to be in excellent agreement as well with …

Visualizing Atomic Orbitals Using Second Life, Andrew Lang, David C. Kobilnyk

College of Science and Engineering Faculty Research and Scholarship

We demonstrate the usefulness of Second Life as a platform for enlivening major concepts in chemistry education. These concepts include absorption spectra, selection rules, quantum numbers, and atomic orbital shapes. We have built several exhibits in Second Life which provide 3-dimensional interactivity for each of those areas: an interactive experiment showing the absorption spectrum of hydrogen, an interactive model of selection rules showing allowed and forbidden transitions for each state, a 3-dimensional grid of orbitals showing the constraints on the values of quantum numbers, and a large-scale interactive orbital display allowing the user to choose and rotate to-scale atomic orbitals …

Rank-Ordering Protein-Ligand Binding Affinity By A Quantum Mechanics/ Molecular Mechanics/Poisson-Boltzmann-Surface Area Model, Mingliang Wang, Chung Wong

Chemistry & Biochemistry Faculty Works

The authors describe a quantum mechanics/molecular mechanics/Poisson-Boltzmann-surface area model for rank-ordering protein-ligand binding affinity in aqueous solution. Unlike many classical continuum electrostatics calculations in which the protein and ligand are treated as a uniform dielectric, this model uses quantum mechanics to explicitly describe the electronic polarization of the ligand by its environment. In solving the Poisson-Boltzmann equation, the authors use the quantum mechanical charge density directly rather than the common point-charge approximation. The authors show that useful results can be obtained by using experimental structure, by choosing a protein dielectric constant that is smaller than that typically used in classical …

Path Integral Study Of The Correlated Electronic States Of Na4–Na6, Randall W. Hall

Collected Faculty Scholarship

Feynman’s path integral formulation of quantum mechanics is used to study the correlated electronic states of Na4–Na6. Two types of simulations are performed: in the first, the nuclei are allowed to move at finite temperature in order to find the most stable geometries. In agreement with previous calculations, we find that planar structures are the most stable and that there is significant vibrational amplitude at finite temperatures, indicating that the Born–Oppenheimer surface is relatively flat. In the second type of simulation, the nuclei are held fixed at symmetric and asymmetric geometries and the correlated electron density is found. Our results …

The Exchange Potential In Path Integral Studies: Analytical Justification, Randall W. Hall

Collected Faculty Scholarship

We present analytical justification for our previously described exchange pseudopotential. We show how the fermi quantum partition function can be constructed from the Boltzmann (distinguishable particle) wave functions if the states that correspond to like‐spin electrons occupying the same quantum state are excluded. A class of weighting functions that satisfy this constraint approximately is discussed. Our previous pseudopotential falls under this class. Essentially, our pseudopotential forces the unwanted states to have high energy and, hence, to make negligible contribution to the partition function. Exchange potentials of the form discussed in this article should be useful for studying systems where the …

Laser Pump And Probe Excited State Absorption Measurements, Shawpin Jong

Electrical & Computer Engineering Theses & Dissertations

A pump and probe technique was used to investigate triplet-triplet excited state absorption in solutions of the scintillators 2,5 diphenyloxazole (PPO) and 2,1 naphthyl,5 phenylzole (a-NPO) in several solvents.

KrF excimer radiation (248 nm) was used to pump the samples under investigation as well as a tunable dye laser which was used as the probe. Time-resolution was obtained by changing the optical path difference between the pump and probe beams.

Transient excited state absorption was measured in a wide spectral region between 330 nm and 600 nm, showing a peak at 400 nm for PPO solutions, and two …