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Full-Text Articles in Physical Sciences and Mathematics

Physical, Thermal And Spectral Properties Of Biofield Treated 3-Nitroacetophenone, Mahendra Kumar Trivedi, Rama Mohan Tallapragada, Alice Branton, Dahryn Trivedi, Gopal Nayak, Rakesh K. Mishra, Snehasis Jana Oct 2015

Physical, Thermal And Spectral Properties Of Biofield Treated 3-Nitroacetophenone, Mahendra Kumar Trivedi, Rama Mohan Tallapragada, Alice Branton, Dahryn Trivedi, Gopal Nayak, Rakesh K. Mishra, Snehasis Jana

Mahendra Kumar Trivedi

3-Nitroacetophenone (3-NAP) is an organic compound used as an intermediate for the synthesis of pharmaceutical agents. The aim of this study was to evaluate the impact of biofield energy treatment on the physical, thermal and spectral properties of 3-NAP. The study was performed in two groups i.e. control and treated. The control group remained as untreated, and the treated group received Mr. Trivedi’s biofield energy treatment. The control and treated 3-NAP samples were further characterized by X-ray diffraction (XRD), differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), laser particle size analyzer, surface area analyzer, Fourier transform infrared (FT-IR) spectroscopy, and ultra …


Physical, Thermal And Spectral Properties Of Biofield Treated 1,2,3-Trimethoxybenzene, Mahendra Kumar Trivedi, Rama Mohan Tallapragada, Alice Branton, Dahryn Trivedi, Gopal Nayak, Rakesh K. Mishra, Snehasis Jana Oct 2015

Physical, Thermal And Spectral Properties Of Biofield Treated 1,2,3-Trimethoxybenzene, Mahendra Kumar Trivedi, Rama Mohan Tallapragada, Alice Branton, Dahryn Trivedi, Gopal Nayak, Rakesh K. Mishra, Snehasis Jana

Mahendra Kumar Trivedi

Study background: 1,2,3-Trimethoxybenzene is an important compound used for the synthesis of chemicals and pharmaceutical agents. The objective of this study was to investigate the influence of biofield energy treatment on the physical, thermal and spectral properties of 1,2,3-trimethoxybenzene.

Methods: The study was performed by dividing the sample into two groups (control and treated). The control group remained as untreated, while the treated group received Mr Trivedi’s biofield energy treatment. The control and treated 1,2,3-trimethoxybenzene samples were then characterized by X-ray diffraction (XRD), differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), Fourier transform infrared (FT-IR) spectroscopy, and ultra violet-visible …


Physical, Thermal, And Spectroscopic Characterization Of Biofield Energy Treated Methyl-2-Naphthyl Ether, Mahendra Kumar Trivedi, Alice Branton, Dahryn Trivedi, Gopal Nayak, Khemraj Bairwa, Snehasis Jana Sep 2015

Physical, Thermal, And Spectroscopic Characterization Of Biofield Energy Treated Methyl-2-Naphthyl Ether, Mahendra Kumar Trivedi, Alice Branton, Dahryn Trivedi, Gopal Nayak, Khemraj Bairwa, Snehasis Jana

Mahendra Kumar Trivedi

Methyl-2-naphthyl ether (MNE) is an organic compound and used as the primary moiety for the synthesis of several antimicrobial and anti-inflammatory agents. This study was attempted to evaluate the impact of biofield energy treatment on the physical, thermal, and spectroscopic properties of MNE. The study was carried out in two groups i.e., control and treated. The treated group was subjected to Mr. Trivedi’s biofield treatment. Afterward, the control and treated samples of MNE were evaluated using X-ray diffraction (XRD), surface area analyzer, differential scanning calorimetry (DSC), thermogravimetric analysis-derivative thermogravimetric analysis (TGA-DTG), Fourier transform infrared (FT-IR), and ultraviolet-visible (UV-Vis) spectroscopy. The …


Training Opportunities Available To Ohio Lake Erie Basin Local Decision-Makers Regarding The Economic And Fiscal Benefits Of Coastal And Watershed Stewardship, Wendy A. Kellogg, Erica Matheny Mar 2015

Training Opportunities Available To Ohio Lake Erie Basin Local Decision-Makers Regarding The Economic And Fiscal Benefits Of Coastal And Watershed Stewardship, Wendy A. Kellogg, Erica Matheny

Erica Matheny

This paper presents new knowledge about the current status of training on the economic value of stewardship practices in the Ohio Lake Erie basin. Local decision-makers shape coastal and watershed conditions but often do not appreciate the economic, fiscal, and ecological benefits that could be gained from sound stewardship practices. This study investigated the information and training about economic benefits available in the Ohio Lake Erie basin. Training providers and technical assistance professionals helped identify key training needs and challenges to decision-maker awareness of benefits. We found relatively few organizations offering training that incorporate economic or fiscal benefits into their …


A Semi-Analytical Solution For Transient Streaming Potentials Associated With Confined Aquifer Pumping Tests, B. Malama, A. Revil, K. L. Kuhlman Nov 2014

A Semi-Analytical Solution For Transient Streaming Potentials Associated With Confined Aquifer Pumping Tests, B. Malama, A. Revil, K. L. Kuhlman

Bwalya Malama

We consider the transient streaming potential response due to pumping from a confined aquifer through a fully penetrating line sink. Confined aquifer flow is assumed to occur without fluid leakage from the confining units. However, since confining units are typically clayey, and hence more electrically conductive than the aquifer, they are treated as non-insulating in our three-layer conceptual model. We develop a semi-analytical solution for the transient streaming potentials response of the aquifer and the confining units to pumping of the aquifer. The solution is fitted to field measurements of streaming potentials associated with an aquifer test performed at a …


Tomography Of The Darcy Velocity From Self-Potential Measurements, A. Jardani, A. Revil, A. Bolève, A. Crespy, J.-P. Dupont, W. Barrash, Bwalya Malama Nov 2014

Tomography Of The Darcy Velocity From Self-Potential Measurements, A. Jardani, A. Revil, A. Bolève, A. Crespy, J.-P. Dupont, W. Barrash, Bwalya Malama

Bwalya Malama

An algorithm is developed to interpret self-potential (SP) data in terms of distribution of Darcy velocity of the ground water. The model is based on the proportionality existing between the streaming current density and the Darcy velocity. Because the inverse problem of current density determination from SP data is underdetermined, we use Tikhonov regularization with a smoothness constraint based on the differential Laplacian operator and a prior model. The regularization parameter is determined by the L-shape method. The distribution of the Darcy velocity depends on the localization and number of non-polarizing electrodes and information relative to the distribution of the …


Characterization Of The Differentiation And Leptin Secretion Profile Of Adult Stem Cells On Patterned Polylactide Films, Aditya Chaubey, Kevin J. Ross, Malcolm R. Leadbetter, Cheryl T. Gomillion, Karen J.L. Burg Nov 2014

Characterization Of The Differentiation And Leptin Secretion Profile Of Adult Stem Cells On Patterned Polylactide Films, Aditya Chaubey, Kevin J. Ross, Malcolm R. Leadbetter, Cheryl T. Gomillion, Karen J.L. Burg

Kevin J. Ross

Several issues need to be better understood before breast tissue engineering becomes a clinically viable option. One of the most important aspects is the interaction between cells and the microtopography of the implant surface. The aim of this study was to evaluate the efficacy of D1 cells, multipotent mouse bone marrow stromal precursors, in differentiating to adipocytes and to characterize their metabolic activity (lactic acid released and glucose consumed), leptin secretion and lipid production when cultured on patterned poly(L-lactide) (PLLA) films. It was determined that, by appropriate stimulation, the D1 cells displayed morphological characteristics of adipocytes and produced lipid. The …


Inferring The Global Cosmic Dust Influx To The Earth’S Atmosphere From Lidar Observations Of The Vertical Flux Of Mesospheric Na, Chester S. Gardner, Alan Z. Liu, Dan Marsh, Wuhu Feng, John Plane Aug 2014

Inferring The Global Cosmic Dust Influx To The Earth’S Atmosphere From Lidar Observations Of The Vertical Flux Of Mesospheric Na, Chester S. Gardner, Alan Z. Liu, Dan Marsh, Wuhu Feng, John Plane

Alan Z Liu

Estimates of the global influx of cosmic dust are highly uncertain, ranging from 0.4110 t/d. All
meteoric debris that enters the Earths atmosphere is eventually transported to the surface. The downward
fluxes of meteoric metals like mesospheric Na and Fe, in the region below where they are vaporized and
where the majority of these species are still in atomic form, are equal to their meteoric ablation influxes,
which in turn, are proportional to the total cosmic dust influx. Doppler lidar measurements of mesospheric Na
fluxes made throughout the …


The Strauss Conjecture On Kerr Black Hole Backgrounds, Hans Lindblad, Jason Metcalfe, Christopher D. Sogge, Mihai H. Tohaneanu, Chengo Wang Aug 2014

The Strauss Conjecture On Kerr Black Hole Backgrounds, Hans Lindblad, Jason Metcalfe, Christopher D. Sogge, Mihai H. Tohaneanu, Chengo Wang

Mihai H. Tohaneanu

We examine solutions to semilinear wave equations on black hole backgrounds and give a proof of an analog of the Strauss conjecture on the Schwarzschild and Kerr, with small angular momentum, black hole backgrounds. The key estimates are a class of weighted Strichartz estimates, which are used near infinity where the metrics can be viewed as small perturbations of the Minkowski metric, and a localized energy estimate on the black hole background, which handles the behavior in the remaining compact set.


Removing Milky Way From Airglow Images Using Principle Component Analysis, Zhenhua Li, Alan Z. Liu, Gulamabas G. Sivjee Feb 2014

Removing Milky Way From Airglow Images Using Principle Component Analysis, Zhenhua Li, Alan Z. Liu, Gulamabas G. Sivjee

Alan Z Liu

Airglow imaging is an effective way to obtain atmospheric gravity wave information in the airglow layers in the upper mesosphere and the lower thermosphere. Airglow images are often contaminated by the Milky Way emission. To extract gravity wave parameters correctly, the Milky Way must be removed. The paper demonstrates that principal component analysis (PCA) can effectively represent the dominant variation patterns of the intensity of airglow images that are associated with the slow moving Milky Way features. Subtracting this PCA reconstructed field reveals gravity waves that are otherwise overwhelmed by the strong spurious waves associated with the Milky Way. Numerical …


Multiscale Geometric Modeling Of Macromolecules I: Cartesian Representation, Kelin Xia, Xin Feng, Zhan Chen, Yiying Tong, Guo-Wei Wei Jan 2014

Multiscale Geometric Modeling Of Macromolecules I: Cartesian Representation, Kelin Xia, Xin Feng, Zhan Chen, Yiying Tong, Guo-Wei Wei

Zhan Chen

This paper focuses on the geometric modeling and computational algorithm development of biomolecular structures from two data sources: Protein Data Bank (PDB) and Electron Microscopy Data Bank (EMDB) in the Eulerian (or Cartesian) representation. Molecular surface (MS) contains non-smooth geometric singularities, such as cusps, tips and self-intersecting facets, which often lead to computational instabilities in molecular simulations, and violate the physical principle of surface free energy minimization. Variational multiscale surface definitions are proposed based on geometric flows and solvation analysis of biomolecular systems. Our approach leads to geometric and potential driven Laplace–Beltrami flows for biomolecular surface evolution and formation. The …


Matrices From Vegetable Oils, Cashew Nut Shell Liquid, And Other Relevant Systems For Biocomposite Applications, Rafael L. Quirino, Thomas F. Garrison, Michael R. Kessler Jan 2014

Matrices From Vegetable Oils, Cashew Nut Shell Liquid, And Other Relevant Systems For Biocomposite Applications, Rafael L. Quirino, Thomas F. Garrison, Michael R. Kessler

Rafael L. Quirino

The partial replacement of petroleum-derived plastics and composites by novel bio-based materials from inexpensive, renewable, natural resources has the potential to greatly impact the plastics, coatings, and composites industries. Natural starting materials are usually abundant and renewable on a time scale many orders of magnitude smaller than petroleum. These characteristics, in combination with good mechanical properties, make the design of bio-based composites an interesting strategy for lowering the environmental impact of the plastics and composites industries while maintaining economical competitiveness. The present review will focus on the progress made over the last decade in the development of a select group …


A Two Years Longitudinal Study Of A Transgenic Huntington Disease Monkey, Anthony W. S. Chan, Yan Xu, Jie Jiang, Tayeb Rahim, Jannet Kocerha, Dongming Zhao, Tim Chi, Heidi Engelhardt, Sean Moran, Katherine Larkin, Adam Neumann, Haiying Cheng, Chunxia Li, Katie Nelson, Heather Banta, Stuart M. Zola, Francois Villinger, Jinjing Yang, Claudia M. Testa, Hui Mao, Xiaodong Zhang, Jocelyne Bachevalier Jan 2014

A Two Years Longitudinal Study Of A Transgenic Huntington Disease Monkey, Anthony W. S. Chan, Yan Xu, Jie Jiang, Tayeb Rahim, Jannet Kocerha, Dongming Zhao, Tim Chi, Heidi Engelhardt, Sean Moran, Katherine Larkin, Adam Neumann, Haiying Cheng, Chunxia Li, Katie Nelson, Heather Banta, Stuart M. Zola, Francois Villinger, Jinjing Yang, Claudia M. Testa, Hui Mao, Xiaodong Zhang, Jocelyne Bachevalier

Jannet Kocerha

Background: A two-year longitudinal study composed of morphometric MRI measures and cognitive behavioral evaluation was performed on a transgenic Huntington’s disease (HD) monkey. rHD1, a transgenic HD monkey expressing exon 1 of the human gene encoding huntingtin (HTT) with 29 CAG repeats regulated by a human polyubiquitin C promoter was used together with four age-matched wild-type control monkeys. This is the first study on a primate model of human HD based on longitudinal clinical measurements.

Results: Changes in striatal and hippocampal volumes in rHD1 were observed with progressive impairment in motor functions and cognitive decline, including deficits in learning stimulus-reward …


Low Mach Number Fluctuating Hydrodynamics Of Diffusively Mixing Fluids, Aleksandar Donev, Andy J. Nonaka, Yifei Sun, Thomas Fai, Alejandro Garcia, John B. Bell Jan 2014

Low Mach Number Fluctuating Hydrodynamics Of Diffusively Mixing Fluids, Aleksandar Donev, Andy J. Nonaka, Yifei Sun, Thomas Fai, Alejandro Garcia, John B. Bell

Alejandro Garcia

We formulate low Mach number fluctuating hydrodynamic equations appropriate for modeling diffusive mixing in isothermal mixtures of fluids with different density and transport coefficients. These equations eliminate the fast isentropic fluctuations in pressure associated with the propagation of sound waves by replacing the equation of state with a local thermodynamic constraint. We demonstrate that the low Mach number model preserves the spatio-temporal spectrum of the slower diffusive fluctuations. We develop a strictly conservative finite-volume spatial discretization of the low Mach number fluctuating equations in both two and three dimensions. We construct several explicit Runge-Kutta temporal integrators that strictly maintain the …


Tsu Faculty Publication Database, David Owerbach Dec 2013

Tsu Faculty Publication Database, David Owerbach

David Owerbach

THE TSU faculty publication database is for the years 2012-2014. The database was constructed by the Office of Research and was last updated on November 20, 2014.


Stereoselective Synthesis Of 3,7-Diarylaminocholestanes By Titanium-Mediated Reductive Amination, Md Wasi Ahmad, Hong Seok Kim Dec 2013

Stereoselective Synthesis Of 3,7-Diarylaminocholestanes By Titanium-Mediated Reductive Amination, Md Wasi Ahmad, Hong Seok Kim

Dr. Mohammad Wasi Ahmad (Md Wasi Ahmad)

An efficient method for the synthesis of aryl aminocholestanes, using a chlorotriisopropoxytitanium (IV)-mediated reductive amination reaction of 5a-cholestane-3,7-dione, is reported. A series of 3, 7-diarylaminocholestane derivatives were prepared according to this methodology in up to 98% yield. These compounds were primarily characterized by 1H NMR, 13C NMR, and mass spectrometry.


Selective Fluorescence Sensing Of Salicylic Acid Using A Simple Pyrene Appended Imidazole Receptor, Md Wasi Ahmad, Bo Yeon Kim, Hong Seok Kim Dec 2013

Selective Fluorescence Sensing Of Salicylic Acid Using A Simple Pyrene Appended Imidazole Receptor, Md Wasi Ahmad, Bo Yeon Kim, Hong Seok Kim

Dr. Mohammad Wasi Ahmad (Md Wasi Ahmad)

A simple salicylic acid selective fluorescence receptor 1 was designed by combining 1-pyrenecarboxaldehyde and 1-(3-aminopropyl)imidazole. The selective sensing of salicylic acid resulted in a significant increase in monomer emissions due to the p–p interactions between the benzene and pyrene rings. The nature of the interactions between receptor 1 and salicylic acid was investigated further by 1H NMR spectroscopy, and the energy minimised structure of the complex between receptor 1 and salicylic acid was optimised. Receptor 1 showed the highest binding constant with 5-nitrosalicylic acid among all the aromatic carboxylic acids tested. 5-Nitrosalicylic acid formed a complex with receptor 1 at …


Bovine Serum Albumin (Bsa) And Cleaved-Bsa Conjugated Ultrasmallgd2o3nanoparticles: Synthesis, Characterization, And Application To Mri Contrast Agents, Md Wasi Ahmad, Cho Rong Kim, Jong Su Baeck, Yongmin Chang, Tae Jeong Kim, Ji Eun Bae, Kwon Seok Chae, Gang Ho Lee Dec 2013

Bovine Serum Albumin (Bsa) And Cleaved-Bsa Conjugated Ultrasmallgd2o3nanoparticles: Synthesis, Characterization, And Application To Mri Contrast Agents, Md Wasi Ahmad, Cho Rong Kim, Jong Su Baeck, Yongmin Chang, Tae Jeong Kim, Ji Eun Bae, Kwon Seok Chae, Gang Ho Lee

Dr. Mohammad Wasi Ahmad (Md Wasi Ahmad)

No abstract provided.


A Model For Calculating Acoustic Gravity Wave Energy And Momentum Flux In The Mesosphere From Oh Airglow, Gary R. Swenson, Alan Z. Liu Sep 2013

A Model For Calculating Acoustic Gravity Wave Energy And Momentum Flux In The Mesosphere From Oh Airglow, Gary R. Swenson, Alan Z. Liu

Alan Z Liu

Acoustic gravity and tidal waves propagating in the mesosphere/lower thermosphere (80-110 km) perturb the airglow layer intensities. The OH airglow has recently been modeled to determine the relationship between the relative perturbed atmospheric density and temperature (ρ’/ ρ, T’/T) to the OH intensity ( I’OH/IOH ) at the OH emission altitudes [Swenson and Gardner, 1997]. A model is presented here which relates wave perturbed OH airglow to the wave energy and momentum flux as they propagate through the emission layer. The model is dependent on the wave horizontal and vertical wavelengths (or phase speed as related through the dispersion relationship), …


Sources Of Gravity Waves In The Lower Stratosphere Above South Pole, Zhenhua Li, Walter Robinson, Alan Liu Aug 2013

Sources Of Gravity Waves In The Lower Stratosphere Above South Pole, Zhenhua Li, Walter Robinson, Alan Liu

Zhenhua Li

No abstract provided.


Meteor-Radar Observed Mesospheric Semi-Annual Oscillation (Sao) And Quasi-Biennial Oscillation (Qbo) Over Maui, Hawaii, Tao Li, Alan Liu, Xian Lu, Zhenhua Li, Steven Franke, Gary Swenson, Xiankang Dou Aug 2013

Meteor-Radar Observed Mesospheric Semi-Annual Oscillation (Sao) And Quasi-Biennial Oscillation (Qbo) Over Maui, Hawaii, Tao Li, Alan Liu, Xian Lu, Zhenhua Li, Steven Franke, Gary Swenson, Xiankang Dou

Zhenhua Li

No abstract provided.


Gravity Wave Characteristics From Oh Airglow Imager Over Maui, Alan Liu, Xian Lu, Zhenhua Li, Gary Swenson, Steven Franke Aug 2013

Gravity Wave Characteristics From Oh Airglow Imager Over Maui, Alan Liu, Xian Lu, Zhenhua Li, Gary Swenson, Steven Franke

Zhenhua Li

No abstract provided.


Assessing The Feasibility Of An Aerotropolis Around Cleveland Hopkins International Airport, Appendices, Claudette Robey, Daila Shimek, James Wyles, Brian A. Mikelbank, Jim Robey, Kevin O'Brien, Et.Al. Mar 2013

Assessing The Feasibility Of An Aerotropolis Around Cleveland Hopkins International Airport, Appendices, Claudette Robey, Daila Shimek, James Wyles, Brian A. Mikelbank, Jim Robey, Kevin O'Brien, Et.Al.

James Wyles

This is a companion report to the full technical report entitled, “Assessing the Feasibility of an Aerotropolis Around Cleveland Hopkins International Airport.” This report contains the supporting documents including interview scripts, focus group protocol, a reference list and glossary, cooperative economic development agreements, airport case studies, a map of physical property characteristics, and endnotes for the appendices.


Assessing The Feasibility Of An Aerotropolis Around Cleveland Hopkins International Airport, Executive Report, Claudette Robey, Daila Shimek, James Wyles, Brian A. Mikelbank, Jim Robey, Kevin O'Brien, Et.Al. Mar 2013

Assessing The Feasibility Of An Aerotropolis Around Cleveland Hopkins International Airport, Executive Report, Claudette Robey, Daila Shimek, James Wyles, Brian A. Mikelbank, Jim Robey, Kevin O'Brien, Et.Al.

James Wyles

This report provides an assessment of the feasibility of developing an aerotropolis around Cleveland Hopkins International Airport, Cleveland, Ohio. The report describes the methodology used to assess the feasibility, notes the needs and expectations of community stakeholders, profiles the challenges and successes of six emerging and potential U.S. aerotropolises, and discusses the operating experiences and challenges of 12 additional U.S. airports. Further, this report describes the demographic and economic aspects of the study cities, and discusses potential target industry opportunities. The findings suggest that it is feasible to develop CLE as an aerotropolis, and that CLE may not be suited …


Assessing The Feasibility Of An Aerotropolis Around Cleveland Hopkins International Airport, Technical Report, Claudette Robey, Daila Shimek, James Wyles, Brian A. Mikelbank, Jim Robey, Kevin O'Brien, Et.Al. Mar 2013

Assessing The Feasibility Of An Aerotropolis Around Cleveland Hopkins International Airport, Technical Report, Claudette Robey, Daila Shimek, James Wyles, Brian A. Mikelbank, Jim Robey, Kevin O'Brien, Et.Al.

James Wyles

This report provides an assessment of the feasibility of developing an aerotropolis around Cleveland Hopkins International Airport, Cleveland, Ohio. The report describes the methodology used to assess the feasibility, notes the needs and expectations of community stakeholders, profiles the challenges and successes of six emerging and potential U.S. aerotropolises, and discusses the operating experiences and challenges of 12 additional U.S. airports. Further, this report describes the demographic and economic aspects of the study cities, and discusses potential target industry opportunities. The findings suggest that it is feasible to develop CLE as an aerotropolis, and that CLE may not be suited …


Diurnal Variation Of Gravity Wave Momentum Flux And Its Forcing On The Diurnal Tide, Alan Z. Liu, Xian Lu, Steven Franke Feb 2013

Diurnal Variation Of Gravity Wave Momentum Flux And Its Forcing On The Diurnal Tide, Alan Z. Liu, Xian Lu, Steven Franke

Alan Z Liu

The diurnal variation of gravity wave (GW) momentum flux is derived from the 5 years of meteor radar wind measurements at Maui, Hawaii. The amplitude and phase relationships between the GW forcing and the diurnal tide are analyzed by calculating their equivalent Rayleigh frictions. The results show that the GW momentum flux is clearly modulated by the diurnal tide. The forcing from the momentum flux convergence has strong effects on both the amplitude and phase of the diurnal tide. They can reach 80 ms ‚àí‚Äâ1 day ‚àí‚Äâ1 for the amplitude and 15 h day ‚àí‚Äâ1 for the phase. The GW …


Team Process Review Of The Accelerated Urban Initiative: Toledo Public Schools, Kevin O'Brien, Claudette Robey, Larry C. Ledebur, Billie K. Geyer, K. Toth, Michael Mcgoun Jan 2013

Team Process Review Of The Accelerated Urban Initiative: Toledo Public Schools, Kevin O'Brien, Claudette Robey, Larry C. Ledebur, Billie K. Geyer, K. Toth, Michael Mcgoun

Larry C. Ledebur

No abstract provided.


High­- Accuracy Quartic Force Field Calculations For The Spectroscopic Constants And Vibrational Frequencies Of 11A′ L-­C3H-­: A Possible Link To Lines Observed In The Horsehead Nebula Pdr, Ryan C. Fortenberry, Xinchuan Huang, T. D. Crawford, Timothy J. Lee Jan 2013

High­- Accuracy Quartic Force Field Calculations For The Spectroscopic Constants And Vibrational Frequencies Of 11A′ L-­C3H-­: A Possible Link To Lines Observed In The Horsehead Nebula Pdr, Ryan C. Fortenberry, Xinchuan Huang, T. D. Crawford, Timothy J. Lee

Ryan C. Fortenberry

It has been shown that rotational lines observed in the Horsehead nebula photodissociation region (PDR) are probably not caused by l-C3H+, as was originally suggested. In the search for viable alternative candidate carriers, quartic force fields are employed here to provide highly accurate rotational constants, as well as fundamental vibrational frequencies, for another candidate carrier: 11 A' C3H. The ab initio computed spectroscopic constants provided in this work are, compared to those necessary to define the observed lines, as accurate as the computed spectroscopic constants for many of the known interstellar …


Spectroscopic Constants And Vibrational Frequencies For L­-C3H+ And Isotopologues From Highly­Accurate Quartic Force Fields: The Detection Of L­-C3H+ In The Horsehead Nebula Pdr Questione, Xinchuan Huang, Ryan C. Fortenberry, Timothy J. Lee Jan 2013

Spectroscopic Constants And Vibrational Frequencies For L­-C3H+ And Isotopologues From Highly­Accurate Quartic Force Fields: The Detection Of L­-C3H+ In The Horsehead Nebula Pdr Questione, Xinchuan Huang, Ryan C. Fortenberry, Timothy J. Lee

Ryan C. Fortenberry

Very recently, molecular rotational transitions observed in the photon-dominated region of the Horsehead nebula have been attributed to l-C3H+. In an effort to corroborate this finding, we employed state-of-the-art and proven high-accuracy quantum chemical techniques to compute spectroscopic constants for this cation and its isotopologues. Even though the B rotational constant from the fit of the observed spectrum and our computations agree to within 20 MHz, a typical level of accuracy, the D rotational constant differs by more than 40%, while the H rotational constant differs by three orders of magnitude. With the likely errors in …


Singlet Excited States Of Anions With Higher Main Group Elements, Ryan C. Fortenberry Jan 2013

Singlet Excited States Of Anions With Higher Main Group Elements, Ryan C. Fortenberry

Ryan C. Fortenberry

Previous studies have shown that dipole-bound excited states exist for certain small anions. However, valence excited states have been reported for some closed-shell anions, but those with singlet valence excited states have, thus far, contained a single silicon atom. This work uses high-level coupled cluster theory previously shown to reproduce excited state energies to better than 0.1 eV compared with experiment in order to examine the electronic excited state properties of anions containing silicon and other higher main group atoms as well as their first row analogues. Of the 14 anions involved in this study, 9 possess bound excited states …