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University of South Carolina

2004

Articles 1 - 13 of 13

Full-Text Articles in Chemistry

Sm2Nairo6, A Monoclinically Distorted Double Perovskite, Samuel J. Mugavero Iii, Irina V. Puzdrjakova, Mark D. Smith, Hans-Conrad Zur Loye Dec 2004

Sm2Nairo6, A Monoclinically Distorted Double Perovskite, Samuel J. Mugavero Iii, Irina V. Puzdrjakova, Mark D. Smith, Hans-Conrad Zur Loye

Faculty Publications

Single crystals of the lanthanide-containing iridate, disamarium sodium iridium hexaoxide, Sm2NaIrO6, were prepared via high-temperature flux growth and structurally characterized by single-crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P21/n and is a double perovskite, consisting of a 1:1 ordered rock-salt-type lattice of corner-shared NaO6 and IrO6 distorted octahedra. Samarium occupies the eightfold coordination site generated by the connectivity of the octahedra.

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Modified Quantum Trajectory Dynamics Using A Mixed Wave Function Representation, Sophya Garashchuk, Vitaly A. Rassolov Nov 2004

Modified Quantum Trajectory Dynamics Using A Mixed Wave Function Representation, Sophya Garashchuk, Vitaly A. Rassolov

Faculty Publications

Dynamics of quantum trajectories provides an efficient framework for description of various quantum effects in large systems, but it is unstable near the wave function density nodes where the quantum potential becomes singular. A mixed coordinate space/polar representation of the wave function is used to circumvent this problem. The resulting modified trajectory dynamics associated with the polar representation is nonsingular and smooth. The interference structure and the nodes of the wave function density are described, in principle, exactly in the coordinate representation. The approximate version of this approach is consistent with the semiclassical linearized quantum force method [S. Garashchuk and …

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Resonance-Enhanced Multiphoton Ionization For Real-Time Monitoring Of Trichloroethylene Formed By Degradation Of Tetrachloroethylene Using Zero-Valent Zinc, Kui Chen, Jack E. Pender, John L. Ferry, S. Michael Angel Nov 2004

Resonance-Enhanced Multiphoton Ionization For Real-Time Monitoring Of Trichloroethylene Formed By Degradation Of Tetrachloroethylene Using Zero-Valent Zinc, Kui Chen, Jack E. Pender, John L. Ferry, S. Michael Angel

Faculty Publications

Resonance-enhanced multiphoton ionization (REMPI) is investigated as a potential technique for real-time monitoring of selected volatile organochloride compounds (VOCs). In a proof-of-concept experiment, the progress of the reductive-degradation of tetrachloroethylene (PCE) to trichloroethylene (TCE) by zero-valent zinc was monitored by REMPI measurements performed in the headspace above the PCE solution. Two-photon resonant REMPI spectra of TCE and PCE were recorded over the wavelength range 305–320 nm. The concentrations of PCE and TCE in the headspace were monitored by measurement of the ionization signal with 315.64- and 310.48-nm excitation for PCE and TCE, respectively. Calibration curves yielded a linear range of …

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Geminal Model Chemistry Ii. Perturbative Corrections, Vitaly A. Rassolov, Feng Xu, Sophya Garashchuk Jun 2004

Geminal Model Chemistry Ii. Perturbative Corrections, Vitaly A. Rassolov, Feng Xu, Sophya Garashchuk

Faculty Publications

We introduce and investigate a chemical model based on perturbative corrections to the product of singlet-type strongly orthogonal geminals wave function. Two specific points are addressed (i) Overall chemical accuracy of such a model with perturbative corrections at a leading order; (ii) Quality of strong orthogonality approximation of geminals in diverse chemical systems. We use the Epstein–Nesbet form of perturbation theory and show that its known shortcomings disappear when it is used with the reference Hamiltonian based on strongly orthogonal geminals. Application of this model to various chemical systems reveals that strongly orthogonal geminals are well suited for chemical models, …

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Bohmian Dynamics On Subspaces Using Linearized Quantum Force, Vitaly A. Rassolov, Sophya Garashchuk Apr 2004

Bohmian Dynamics On Subspaces Using Linearized Quantum Force, Vitaly A. Rassolov, Sophya Garashchuk

Faculty Publications

In the de Broglie–Bohm formulation of quantum mechanics the time-dependent Schrödinger equation is solved in terms of quantum trajectories evolving under the influence of quantum and classical potentials. For a practical implementation that scales favorably with system size and is accurate for semiclassical systems, we use approximate quantum potentials. Recently, we have shown that optimization of the nonclassical component of the momentum operator in terms of fitting functions leads to the energy-conserving approximate quantum potential. In particular, linear fitting functions give the exact time evolution of a Gaussian wave packet in a locally quadratic potential and can describe the dominant …

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Energy Conserving Approximations To The Quantum Potential: Dynamics With Linearized Quantum Force, Sophya Garashchuk, Vitaly A. Rassolov Jan 2004

Energy Conserving Approximations To The Quantum Potential: Dynamics With Linearized Quantum Force, Sophya Garashchuk, Vitaly A. Rassolov

Faculty Publications

Solution of the Schrödinger equation within the de Broglie–Bohm formulation is based on propagation of trajectories in the presence of a nonlocal quantum potential. We present a new strategy for defining approximate quantum potentials within a restricted trial function by performing the optimal fit to the log-derivatives of the wave function density. This procedure results in the energy-conserving dynamics for a closed system. For one particular form of the trial function leading to the linear quantum force, the optimization problem is solved analytically in terms of the first and second moments of the weighted trajectory distribution. This approach gives exact …

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President's Message, David J. Stroup Jan 2004

President's Message, David J. Stroup

Journal of the South Carolina Academy of Science

No abstract provided.

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Using Microenvironmental Effects To Increase Loading And Stereoselectivity For Polymer Bound Nabh4 Reagents., James R. Blanton Jan 2004

Using Microenvironmental Effects To Increase Loading And Stereoselectivity For Polymer Bound Nabh4 Reagents., James R. Blanton

Journal of the South Carolina Academy of Science

No abstract provided.

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Table Of Contents Jan 2004

Table Of Contents

Journal of the South Carolina Academy of Science

No abstract provided.

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Scas Officers And Council Members 2004 - 2005 Jan 2004

Scas Officers And Council Members 2004 - 2005

Journal of the South Carolina Academy of Science

No abstract provided.

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Bioinformatics: An Undergraduate Research/Teaching Tool., Abhishek Agrawal, Valgene L. Dunham Jan 2004

Bioinformatics: An Undergraduate Research/Teaching Tool., Abhishek Agrawal, Valgene L. Dunham

Journal of the South Carolina Academy of Science

No abstract provided.

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Building New Culture Media For Assisted Reproductive Technology., Mary N. Egbuniwe, H. Lee Higdon Iii, William R. Boone Jan 2004

Building New Culture Media For Assisted Reproductive Technology., Mary N. Egbuniwe, H. Lee Higdon Iii, William R. Boone

Journal of the South Carolina Academy of Science

No abstract provided.

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Characterization Of Microbial Communities In Tce-Contaminated Seep Zone Sediments., Brian A. Nevius, Christopher E. Bagwell, Robin L. Brigmon Jan 2004

Characterization Of Microbial Communities In Tce-Contaminated Seep Zone Sediments., Brian A. Nevius, Christopher E. Bagwell, Robin L. Brigmon

Journal of the South Carolina Academy of Science

No abstract provided.

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