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Articles 1 - 6 of 6
Full-Text Articles in Physical Sciences and Mathematics
Analytic Non-Adiabatic Derivative Coupling Terms For Spin-Orbit Mrci Wavefunctions. I. Formalism, Lachlan T. Belcher, Gary S. Kedziora, David E. Weeks
Analytic Non-Adiabatic Derivative Coupling Terms For Spin-Orbit Mrci Wavefunctions. I. Formalism, Lachlan T. Belcher, Gary S. Kedziora, David E. Weeks
Faculty Publications
Analytic gradients of electronic eigenvalues require one calculation per nuclear geometry, compared to at least 3n + 1 calculations for finite difference methods, where n is the number of nuclei. Analytic nonadiabatic derivative coupling terms (DCTs), which are calculated in a similar fashion, are used to remove nondiagonal contributions to the kinetic energy operator, leading to more accurate nuclear dynamics calculations than those that employ the Born-Oppenheimer approximation, i.e., that assume off-diagonal contributions are zero. The current methods and underpinnings for calculating both of these quantities, gradients and DCTs, for the State-Averaged MultiReference Configuration Interaction with Singles and Doubles (MRCI-SD) …
Monte Carlo And Experimental Analysis Of A Novel Directional Rotating Scatter Mask Gamma Detection System, Julie V. Logan, Darren E. Holland, Larry W. Burggraf, Justin A. Clinton, Buckley E. O'Day Iii
Monte Carlo And Experimental Analysis Of A Novel Directional Rotating Scatter Mask Gamma Detection System, Julie V. Logan, Darren E. Holland, Larry W. Burggraf, Justin A. Clinton, Buckley E. O'Day Iii
Faculty Publications
Excerpt: This work demonstrates successful experimental operation of a prototype system to identify source direction which was modeled using a library of signals simulated using GEANT and a novel algorithm....
Deep Donors And Acceptors In Β-Ga2O3 Crystals: Determination Of The Fe2+/3+ Level By A Noncontact Method, Christopher A. Lenyk, Trevor A . Gustafson, Larry E. Halliburton, Nancy C. Giles
Deep Donors And Acceptors In Β-Ga2O3 Crystals: Determination Of The Fe2+/3+ Level By A Noncontact Method, Christopher A. Lenyk, Trevor A . Gustafson, Larry E. Halliburton, Nancy C. Giles
Faculty Publications
Electron paramagnetic resonance (EPR), infrared absorption, and thermoluminescence (TL) are used to determine the Fe2+/3+ level in Fe-doped β-Ga2O3 crystals. With these noncontact spectroscopy methods, a value of 0.84 ± 0.05 eV below the conduction band is obtained for this level. Our results clearly establish that the E2 level observed in deep level transient spectroscopy (DLTS) experiments is due to the thermal release of electrons from Fe2+ ions. The crystals used in this investigation were grown by the Czochralski method and contained large concentrations of Fe acceptors and Ir donors, and trace amounts of Cr …
Analytic Non-Adiabatic Derivative Coupling Terms For Spin-Orbit Mrci Wavefunctions. Ii. Derivative Coupling Terms And Coupling Angle For Khe (A2Π1/2) ⇔ Khe B2Σ1/2), Lachlan T. Belcher, Charlton D. Lewis, Gary S. Kedziora, David E. Weeks
Analytic Non-Adiabatic Derivative Coupling Terms For Spin-Orbit Mrci Wavefunctions. Ii. Derivative Coupling Terms And Coupling Angle For Khe (A2Π1/2) ⇔ Khe B2Σ1/2), Lachlan T. Belcher, Charlton D. Lewis, Gary S. Kedziora, David E. Weeks
Faculty Publications
A method for calculating the analytic nonadiabatic derivative coupling terms (DCTs) for spin-orbit multi-reference configuration interaction wavefunctions is reviewed. The results of a sample calculation using a Stuttgart basis for KHe are presented. Additionally, the DCTs are compared with a simple calculation based on the Nikitin’s 3 × 3 description of the coupling between the Σ and Π surfaces, as well as a method based on Werner’s analysis of configuration interaction coefficients. The nonadiabatic coupling angle calculated by integrating the radial analytic DCTs using these different techniques matches extremely well. The resultant nonadiabatic energy surfaces for KHe are presented.
Quantitative Analysis Of Cerium-Gallium Alloys Using A Hand-Held Laser Induced Breakdown Spectroscopy Device, Ashwin P. Rao, Matthew Cook, Howard L. Hall, Michael B. Shattan
Quantitative Analysis Of Cerium-Gallium Alloys Using A Hand-Held Laser Induced Breakdown Spectroscopy Device, Ashwin P. Rao, Matthew Cook, Howard L. Hall, Michael B. Shattan
Faculty Publications
A hand-held laser-induced breakdown spectroscopy device was used to acquire spectral emission data from laser-induced plasmas created on the surface of cerium-gallium alloy samples with Ga concentrations ranging from 0–3 weight percent. Ionic and neutral emission lines of the two constituent elements were then extracted and used to generate calibration curves relating the emission line intensity ratios to the gallium concentration of the alloy. The Ga I 287.4-nm emission line was determined to be superior for the purposes of Ga detection and concentration determination. A limit of detection below 0.25%was achieved using a multivariate regression model of the Ga I …
Variations Of Heavy Ion Abundances Relative To Proton Abundances In Large Solar Energetic (E > 10 Mev) Particle Events, J. F. Round, Robert D. Loper, Omar A. Nava, Stephen W. Kahler
Variations Of Heavy Ion Abundances Relative To Proton Abundances In Large Solar Energetic (E > 10 Mev) Particle Events, J. F. Round, Robert D. Loper, Omar A. Nava, Stephen W. Kahler
Faculty Publications
The elemental composition of heavy ions (with atomic number Z > 2) (hi-Z) in large gradual E > 10 MeV nuc-1 SEP events has been extensively studied in the 2-15 MeV nuc-1 range to determine the acceleration processes and transport properties of SEPs. These studies invariably are based on abundances relative to those of a single element such as C or O and often neglect H and He, the elements of primary interest for space weather. The total radiation of an SEP event is determined not only by the H and He properties but also by those of hi-Z ions …