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  Partner: UNT College of Arts and Sciences
 Decade: 1990-1999
Simultaneous measurement of the average ion-induced electron emission yield and the mean charge for isotachic ions in carbon foils

Simultaneous measurement of the average ion-induced electron emission yield and the mean charge for isotachic ions in carbon foils

Date: February 1997
Creator: Arrale, A. M.; Zhao, Z. Y.; Kirchhoff, J. F.; Weathers, Duncan L.; McDaniel, Floyd Del. (Floyd Delbert), 1942- & Matteson, Samuel E.
Description: This article discusses simultaneous measurement of the average ion-induced electron emission yield and the mean charge for isotachic ions in carbon foils. Knowledge of the incident ion's atomic number (Z₁) dependence of ion-induced electron emission yields can be the basis for a general understanding of ion-atom interaction phenomena and, in particular, for the design of Z₁-sensitive detectors that could be useful, for example, in the separation of isobars in accelerator mass spectrometry. The Z₁ dependence of ion-induced electron emission yields, y, has been investigating using heavy ions C³⁺, O³⁺, F³⁺, Na³⁺, Al³⁺, Si³⁺, P³⁺, S³⁺, Cl³⁺, K³⁺, Ti³⁺, Cr³⁺, Mn⁴⁺, Fe⁴⁺, Co⁴⁺, Ni⁴⁺, Cu⁴⁺, Ga⁴⁺, As⁵⁺, Br⁵⁺, Ru⁷⁺, Ag⁷⁺, Sn⁷⁺, and I⁸⁺ of identical velocity (v = 2v₀, where v₀ is the Bohr velocity) normally incident on 50 μg/cm² sputter-cleaned carbon foils. Measured yields as a function of Z₁ reveal an oscillatory behavior with pronounced maxima and minima. Contrary to previously reported yields that assumed to monotonically increasing empirical mean charge state for the exiting ion, the present work indicates the Z₁ oscillations in the experimentally measured yields, a fact masked in previous work. The strong Z₁ oscillations can only be observed by simultaneous measurement of the yield and the ...
Contributing Partner: UNT College of Arts and Sciences
Theoretical Estimation of Vibrational Frequencies Involving Transition Metal Compounds

Theoretical Estimation of Vibrational Frequencies Involving Transition Metal Compounds

Date: August 7, 1997
Creator: Cundari, Thomas R., 1964- & Raby, Philip D.
Description: This article discusses the theoretical estimation of vibrational frequencies involving transition metal compounds. The reliability of effective core potentials (ECPs) for estimating vibrational frequencies of transition metal (TM) complexes is assessed in relation to all-electron methods for main group compounds. Complexes with a multiple bond between a transition metal and chalcogen (O,S, or Se), chalcogenides, are investigated using the Stevens ECP/valence basis set scheme. Statistical treatment of the data indicates that ECPs, in addition to reliably modeling electronic structure, can be successful in estimating vibrational frequencies for TM complexes. As expected, theoretical prediction of vibrational data is not as accurate as the prediction of metric data for chalcogenides. However, agreement with experiment is still very good at the Hartree-Fock level of theory and is in even better accord upon the use of simple correlations to model well-known computational deficiencies (e.g., the neglect of anharmonic effects). Analysis of the data show interesting differences in predictive ability for first row transition metals versus second- and third-row analogues and oxo complexes versus their congeners with heavier chalcogens.
Contributing Partner: UNT College of Arts and Sciences
Bianucci, Mannella, and Grigolini Reply

Bianucci, Mannella, and Grigolini Reply

Date: August 18, 1997
Creator: Bianucci, Marco; Mannella, Riccardo & Grigolini, Paolo
Description: This article is a reply to a comment by Massimo Falcioni and Angelo Vulpiani. In a previous letter, the authors have discussed the linear response theory (LRT) and shown that the breakdown of this theory occurring at intermediate times, observed in an earlier paper [2] as well as in [1], disappears upon an increase of the number of degrees of freedom. In a comment to [1] Falcioni and Vulpiani [3] claim that this breakdown is rather a consequence of the lack of mixing: according to them, regardless of the number of degrees of freedom, mixing is the key ingredient behind the LRT.
Contributing Partner: UNT College of Arts and Sciences
[Review] Deciphering the Chemical Code: Bonding Across the Periodic Table

[Review] Deciphering the Chemical Code: Bonding Across the Periodic Table

Date: August 20, 1997
Creator: Cundari, Thomas R., 1964-
Description: This book review discusses 'Deciphering the Chemical Code: Bonding Across the Periodic Table' by Nicolaos D. Epiotis from the University of Washington. The reviewer describes the work as a new theoretical framework for describing chemical bonding and gives specific information on what's covered in the book, the themes, and ideal audiences.
Contributing Partner: UNT College of Arts and Sciences
Molecular Modeling of Vanadium-Oxo Complexes. A Comparison of Quantum and Classical Methods

Molecular Modeling of Vanadium-Oxo Complexes. A Comparison of Quantum and Classical Methods

Date: January 22, 1998
Creator: Cundari, Thomas R., 1964-; Saunders, Leah & Sisterhen, Laura L.
Description: This article discusses molecular modeling of vanadium-oxo complexes. Abstract: A force field for vanadium-oxos was developed and tested with a variety of complexes with coordination numbers of 5 or 6 and formal oxidations states of +4 or +5 on the metal. Similarly, a semiempirical quantum mechanical method for transition metals was extended to vanadium. In this research soft and hard ligands were studied, as were ligands coordinated through single, multiple, and dative bonds. Despite the diversity of vanadium coordination chemistry, generally good modeling is achieved in a fraction of the time with less computational resources using molecular mechanics and semiempirical quantum mechanics. The L₄V⁴⁺O and L₅V⁵⁺O groups were emphasized given their prevalence and importance. In general, the predictive ability was superior for the former structural motif. The combination of molecular mechanics and semiempirical quantum calculations provide an effective and efficient tool for analysis of the steric and electronic energy differences between isomers.
Contributing Partner: UNT College of Arts and Sciences
Experimental evidence for a discrete transition to channeling for 1.0-MeV protons in Si〈100〉

Experimental evidence for a discrete transition to channeling for 1.0-MeV protons in Si〈100〉

Date: April 1998
Creator: Zhao, Z. Y.; Arrale, A. M.; Li, S. L.; Marble, D. K.; Weathers, Duncan L.; Matteson, Samuel E. et al
Description: This article discusses experimental evidence for a discrete transition to channeling for 1.0-MeV protons in Si〈100〉. Abstract: The present work reports the experimental evidence of anomalies exhibited by the energy loss and energy straggling of channeled protons in silicon in transmission measurements versus the incident angle. Results are presented for 1.0-MeV protons channeled along the 〈100〉 axis for a silicon foil of 3.8 μm thickness. It is shown that the transition from random to a channeling condition is discrete. The energy spectra of transmitted ions show a random peak (lower energy) and a channeled peak (higher energy). The random peak has a fixed energy, while the energy of the channeled peak increases as the target crystal's axis approaches alignment with the direction of the incident ion beam. The results support a model suggesting that the channeled ions lose energy only to valence electrons and are concentrated in a narrow cone about the direction of incidence when they emerge from the crystal. The energy straggling of channeled particles reaches a minimum in the hyper-channeled condition. Both the energy loss and the energy straggling of channeled protons show a dependence on the local electron density.
Contributing Partner: UNT College of Arts and Sciences
Fractional Brownian motion as a nonstationary process: An alternative paradigm for DNA sequences

Fractional Brownian motion as a nonstationary process: An alternative paradigm for DNA sequences

Date: April 1998
Creator: Allegrini, Paolo; Buiatti, Marco, 1972-; Grigolini, Paolo & West, Bruce J.
Description: This article discusses fractional Brownian motion as a nonstationary process. Abstract: The long-range correlations in DNA sequences are currently interpreted as an example of stationary fractional Brownian motion (FBM). First the authors show that the dynamics of a dichotomous stationary process with long-range correlations such as that used to model DNA sequences should correspond to Lévy statistics and not to FBM. To explain why, in spite of this, the statistical analysis of the data seems to be compatible with FBM, the authors notice that an initial Gaussian condition, generated by a process foreign to the mechanism establishing the long-range correlations and consequently implying a departure from the stationary condition is maintained approximately unchanged for very long times. This is so because due to the nature itself of the long-range correlation process, it takes virtually an infinite time for the system to reach the genuine stationary state. Then the authors discuss a possible generator of initial Gaussian conditions, based on a folding mechanism of the nucleic acid in the cell nucleus. The model adopted is compatible with the known biological and physical constraints, namely, it is shown to be consistent with the information of current biological literature on folding as well ...
Contributing Partner: UNT College of Arts and Sciences
Modeling Nonlinear Optical Properties of Transition Metal Complexes. Basis Set, Effective Core Potential, and Geometry Effects

Modeling Nonlinear Optical Properties of Transition Metal Complexes. Basis Set, Effective Core Potential, and Geometry Effects

Date: April 4, 1998
Creator: Cundari, Thomas R., 1964-; Kurtz, Henry A. & Zhou, Tie
Description: This article discusses modeling nonlinear optical properties of transition metal complexes. Abstract: Nonlinear optical (NLO) properties of transition metal complexes are studied using quantum chemical calculations. By comparison with all electron calculations, effective core potentials have been shown to be competent for the calculation of NLO properties as long as the valence basis sets are comparable. While overall the basis set effects are important for calculation of NLO properties, they are found to be less important for the central transition metal than for the surrounding ligands. Augmenting the basis set of main group elements with diffuse, s, p, and d functions in a proper way could provide the best compromise between speed and accuracy of the computation. Interesting trends are found in the calculation of NLO properties of [MO₄]q⁻. Both polarizability (α) and second hyperpolarizability (y) decrease toward the right across the transition series. The second series [MO₄]q⁻ have the largest α among the three metalates in a triad. For group IVB and VB complexes with larger charges (-4 and -3, respectively), the second series [MO₄]q⁻ have the largest y, while for groups VIB, VIIB, and VIII, with less anionic metalates (-2, -1, and 0, respectively), the third series metalates ...
Contributing Partner: UNT College of Arts and Sciences
Anomalous diffusion and ballistic peaks: A quantum perspective

Anomalous diffusion and ballistic peaks: A quantum perspective

Date: June 1998
Creator: Stefancich, Marco; Allegrini, Paolo; Bonci, Luca; Grigolini, Paolo & West, Bruce J.
Description: This article discusses anomalous diffusion and ballistic peaks. Abstract: The quantum kicked rotor and the classical kicked rotor are both shown to have truncated Lévy distributions in momentum space, when the classical phase space has accelerator modes embedded in a chaotic sea. The survival probability for classical particles at the interface of an accelerator mode and the chaotic sea has an inverse power-law structure, whereas that for quantum particles has a periodically modulated inverse power law, with the period of oscillation being dependent on Planck's constant. These logarithmic oscillations are a renormalization group property that disappears as ħ → 0 in agreement with the correspondence principle.
Contributing Partner: UNT College of Arts and Sciences
Low-level copper concentration measurements in silicon wafers using trace-element accelerator mass spectrometry

Low-level copper concentration measurements in silicon wafers using trace-element accelerator mass spectrometry

Date: June 8, 1998
Creator: McDaniel, Floyd Del. (Floyd Delbert), 1942-; Datar, Sameer A.; Guo, Baonian N.; Renfrow, Steve N.; Anthony, J. M. & Zhao, Z. Y.
Description: This article discusses low-level copper concentration measurements in silicon wafers using trace-element accelerator mass spectrometry. Abstract: Accelerator mass spectrometry (AMS) is now widely used in over 30 laboratories throughout the world to measure ratios of the abundances of long-lived radioisotopes such as ¹⁰Be, ¹⁴C, ³⁶Cl, and ¹²⁷I to their stable isotopes at levels as low as 10(-16). Trace-element AMS (TEAMS) is an application of AMS to the measurement of very low levels of stable isotope impurities. Copper concentrations as low as 1 part per billion have been measured in silicon wafers. In this letter, the authors demonstrate the use of TEAMS to measure previously unknown copper concentration depth profiles in As-implanted Si wafers at a few parts per billion. To verify the TEAMS technique, the samples from the same wafer were measured with secondary ion mass spectrometry, which showed the same profiles, albeit plateauing out at a concentration level six times higher than the TEAMS measurement. The ability to measure at these levels is especially significant in light of the recent moves towards the use of copper interconnects in place of aluminum in integrated circuits.
Contributing Partner: UNT College of Arts and Sciences