Journal of Atomic and Molecular Physics The latest articles from Hindawi Publishing Corporation © 2014 , Hindawi Publishing Corporation . All rights reserved. A Model of Calculating Radiative Opacities of Hot Dense Plasmas Based on the Density-Functional Theory Tue, 02 Sep 2014 14:08:37 +0000 We determine the radiative opacity of plasmas in a local thermal equilibrium (LTE) by time-dependent density-functional theory (TDDFT) including autoionization resonances, where the photoabsorption cross section is calculated for an ion embedded in the plasma using the detailed configuration accounting (DCA) method. The abundance of ion with integer occupation numbers is determined by means of the finite temperature density-functional theory (FTDFT). For an Al plasma of temperature  eV and density 0.01 g/cm3, we show the opacity and the photoabsorption cross section of b-f and b-b transitions with Doppler and Stark width, and also show a result that the Planck and Rosseland mean opacities are 28,348 cm2/g and 4,279 cm2/g, respectively. Shuji Kiyokawa Copyright © 2014 Shuji Kiyokawa. All rights reserved. KLL Dielectronic Recombination of Highly Charged Sulfur and Silicon Ions Wed, 21 May 2014 08:54:56 +0000 Dielectronic recombination measurements for highly charged ions were performed at the Stockholm refrigerated electron beam ion trap. We have obtained KLL DR resonance strengths for highly charged H- and He-like sulfur and silicon ions. The experimental results are compared with the theoretical data obtained from GRASP II code. Both the experimental and calculated results agree well within the experimental error bars. Moreover, the dielectronic recombination resonance strengths are used to obtain the new scaling parameters by incorporating our results with the previous measurements and to check the behaviour of scaling formula for H- and He-like isoelectronic sequences. Safdar Ali Copyright © 2014 Safdar Ali. All rights reserved. Correlated Relation between Quantum Discord and Entanglement of Two-Atom in Thermal Reservoirs Thu, 10 Apr 2014 09:18:35 +0000 We study the time evolution of quantum discord and entanglement of a two-qubit system in thermal reservoirs. We find that there are no simple ordering relations between entanglement and quantum discord for the dynamical evolution behavior; that is, quantum discord may be smaller or larger than entanglement in the evolution process. However, a strong correlation between changes of the ordering relations and the mean photon number is found. In addition, it also shows that entanglement is not the strongest form of nonclassicality. Xue-Qun Yan and Zhuan-Lin Yue Copyright © 2014 Xue-Qun Yan and Zhuan-Lin Yue. All rights reserved. Study of Complexation in Acetone-Chloroform Mixtures by Infrared Spectroscopy Mon, 24 Feb 2014 08:31:53 +0000 FTIR spectra of acetone-chloroform system with various component ratios were investigated within the spectral range 3950–4550 cm−1. Methods of multivariate curve resolution were applied to decompose the FTIR spectra into specific components of different composition. A method of decomposition based on structural model of solution which contains acetone, chloroform, and complex acetone/chloroform (1 : 1) was proposed. Results of both approaches are in good agreement within the range of measuring error. Oleksii O. Ilchenko, Andrii M. Kutsyk, and Vyacheslav V. Obukhovsky Copyright © 2014 Oleksii O. Ilchenko et al. All rights reserved. Optical Emission Spectroscopic Analysis of Plasma Plume during Pulsed Laser Deposition of PZT Thu, 13 Feb 2014 16:15:52 +0000 Spatial variation in intensity of spectral emission, electron temperature, number density, and the time of flight (TOF) of ions and neutrals at various oxygen ambiances has been investigated on ferroelectric lead zirconium titanate (PZT) plasma using optical emission spectroscopy. Plasma produced by ablating PZT ceramic target using Nd-YAG laser operating at the third harmonics ( nm,  ns, repetition frequency 10 Hz) was investigated at various oxygen partial pressures and at various distances from the target surface. Here energy density for laser fluence was fixed as 3.13 Jcm−2 and distance from the target and ambient gas pressure were varied. The electron number density and electron temperature of the PZT plasma at the early stage of plume expansion were measured as  Jcm−2 and 13200 K, respectively, and thus verified the existence of local thermodynamic equilibrium (LTE). Time of flight spectra (TOF) of neutral and singly ionized species in plasma were recorded. The result shows that plasma parameters and velocity of species are of same order for various oxygen partial pressures but have a decreasing tendency with distance. The energy of almost all species in the plume become more or less same at 0.1 mbar. These conditions favour the growth of perovskite PZT thin films. S. Sasanka Kumar, R. Reshmi, N. V. Joshy, A. C. Saritha, and M. K. Jayaraj Copyright © 2014 S. Sasanka Kumar et al. All rights reserved. Forbidden Transitions in the Ground State Configuration of Doubly Ionized Argon Sun, 09 Feb 2014 08:47:54 +0000 We have calculated forbidden transitions (M1 and E2) between fine structure levels in the ground state configuration 3s23p4 of doubly ionized argon (Ar III) using the multiconfiguration Hartree-Fock approach within the framework of the Breit-Pauli Hamiltonian. The data for the analysis of forbidden lines in the spectrum is important for the study of the plasma in astrophysical objects and fusion devices. The results obtained from this work have been compared with other results available in the literature. Leyla Özdemir, Selda Kabakçı, and İlker Armağan Copyright © 2014 Leyla Özdemir et al. All rights reserved. Solutions to the Schrödinger Equation with Inversely Quadratic Yukawa Plus Inversely Quadratic Hellmann Potential Using Nikiforov-Uvarov Method Mon, 09 Dec 2013 13:10:09 +0000 The solutions to the Schrödinger equation with inversely quadratic Yukawa and inversely quadratic Hellmann (IQYIQH) potential for any angular momentum quantum number have been presented using the Nikiforov-Uvarov method. The bound state energy eigenvalues and the corresponding unnormalized eigenfunctions are obtained in terms of the Laguerre polynomials. The NU method is related to the solutions in terms of generalized Jacobi polynomials. In the NU method, the Schrödinger equation is reduced to a generalized equation of hypergeometric type using the coordinate transformation . The equation then yields a form whose polynomial solutions are given by the well-known Rodrigues relation. With the introduction of the IQYIQH potential into the Schrödinger equation, the resultant equation is further transformed in such a way that certain polynomials with four different possible forms are obtained. Out of these forms, only one form is suitable for use in obtaining the energy eigenvalues and the corresponding eigenfunctions of the Schrödinger equation. B. I. Ita and A. I. Ikeuba Copyright © 2013 B. I. Ita and A. I. Ikeuba. All rights reserved. A Parallelization Scheme for New DPD-B Thermostats Tue, 12 Nov 2013 14:28:18 +0000 This paper presents the MPI parallelization of a new algorithm—DPD-B thermostat—for molecular dynamics simulations. The presented results are using Martini Coarse Grained Water System. It should be taken into account that molecular dynamics simulations are time consuming. In some cases the running time varies from days to weeks and even months. Therefore, parallelization is one solution for reducing the execution time. The paper describes the new algorithm, the main characteristics of the MPI parallelization of the new algorithm, and the simulation performances. S. A. Moga, G. Dragoi, A. Hadar, and N. Goga Copyright © 2013 S. A. Moga et al. All rights reserved. Electron-Pair Densities with Time-Dependent Quantum Monte Carlo Sun, 28 Jul 2013 11:03:20 +0000 We use sets of de Broglie-Bohm trajectories to describe the quantum correlation effects which take place between the electrons in helium atom due to exchange and Coulomb interactions. A short-range screening of the Coulomb potential is used to modify the repulsion between the same spin electrons in physical space in order to comply with Pauli's exclusion principle. By calculating the electron-pair density for orthohelium, we found that the shape of the exchange hole can be controlled uniquely by a simple screening parameter. For parahelium the interelectronic distance, hence the Coulomb hole, results from the combined action of the Coulomb repulsion and the nonlocal quantum correlations. In this way, a robust and self-interaction-free approach is presented to find both the ground state and the time evolution of nonrelativistic quantum systems. Ivan P. Christov Copyright © 2013 Ivan P. Christov. All rights reserved. Multispark Discharge in Water as a Method of Environmental Sustainability Problems Solution Sun, 21 Jul 2013 13:26:32 +0000 Multispark discharge excited in water is described, and its useful physical and chemical properties are discussed in the light of some environmental issues. Discharge of such a type generates hot and dense plasmoids producing intense biologically active UV radiation and chemically active radicals, atoms, and molecules. Simultaneously, discharge creates strong hydrodynamic perturbations and cavitation bubbles. Particular attention is given to factors influencing on water purity with special reference to discharge application for effective sterilization of water and its cleaning of harmful chemicals. The gas discharges of this type show considerable promise as a means for solving some actual plasma-chemical problems. The above-mentioned discharge properties have been demonstrated in a series of laboratory experiments, which proved the efficiency of disinfection of potable and waste water, water cleaning of pesticide (herbicide) contaminations, and conversion (recovery) of natural methane. E. M. Barkhudarov, I. A. Kossyi, Yu. N. Kozlov, S. M. Temchin, M. I. Taktakishvili, and Nick Christofi Copyright © 2013 E. M. Barkhudarov et al. All rights reserved. Improving Anaerobic Digestion of Wheat Straw by Plasma-Assisted Pretreatment Wed, 05 Jun 2013 14:36:39 +0000 Plasma-assisted pretreatment (PAP) of lignocellulosic biomass has been shown to be an efficient method to decompose lignin and consequently facilitate microbial access to cellulose and hemicellulose. In the present study, PAP was tested for its suitability to enhance bioconversion of wheat straw to methane. In thermophilic batch experiments, methane yields of up to 366 mL/g volatile solids (VSs) were achieved, accounting for a yield increase of 45%. Common lignin-derived inhibitors like 5-hydroxymethylfurfural (5-HMF) and furfural were not detected after PAP, but toxicity test resulted in lower methane yields at higher substrate concentrations, indicating the presence of other unidentified inhibitors. However, in a continuous lab-scale biogas reactor experiment, stable codigestion of cattle manure with 20% PAP wheat straw was demonstrated, while no signs of adverse effects on the anaerobic digestion process were observed. After the introduction of the pretreated wheat straw to the reactor, volatile fatty acid concentrations remained low and stable, while gas production increased. In co-digestion, the PAP wheat straw was converted at an average yield of 343 mL CH4/gVS. Stefan Heiske, Nadja Schultz-Jensen, Frank Leipold, and Jens Ejbye Schmidt Copyright © 2013 Stefan Heiske et al. All rights reserved. Generation of Multiple Focal Hole Segments Using Double-Ring Shaped Azimuthally Polarized Beam Wed, 05 Jun 2013 11:54:54 +0000 We investigated the focusing properties of a double-ring-shaped azimuthally polarized beam tightly focused with a high NA lens and a binary phase filter. We observe that by using 3 belts and 5 belts binary phase filters novel focal patterns including splitting of focal rings and multiring focus are obtained. We also found that a suitably designed phase structure can shift the focal rings along optical axis. The author expects such investigation is worthwhile for optical manipulation and material processing technologies. K. Lalithambigai, R. C. Saraswathi, P. M. Anbarasan, K. B. Rajesh, and Z. Jaroszewicz Copyright © 2013 K. Lalithambigai et al. All rights reserved. Energy Levels and the Landé -Factors for Singly Ionized Lanthanum Wed, 05 Jun 2013 11:31:35 +0000 We have calculated the energies and the Landé -factors for 5d2, 5d6s, 6s2, 4f6p, 5d7s, 5d6d, 4f2, 6p2, 6s6d, 6s7s, 4f6s, 4f5d, 5d6p, 6s6p, 4f7s, 4f6d, 5d7p, and 6s7p excited levels of singly ionized lanthanum (La II). These calculations have been carried out by using the multiconfiguration Hartree-Fock method within the framework of the Breit-Pauli Hamiltonian (MCHF+BP) and the relativistic Hartree-Fock (HFR) method. The obtained results have been compared with other works available in the literature. A discussion of these calculations for La II in this study has also been in view of the MCHF+BP and HFR methods. Betül Karaçoban and Leyla Özdemir Copyright © 2013 Betül Karaçoban and Leyla Özdemir. All rights reserved. Electronic-Rotational Coupling in Cl–para-H2 Van der Waals Dimers Sun, 30 Dec 2012 15:41:45 +0000 We examine the interaction between an open-shell chlorine atom and a para-H2 molecule in the region of configuration space that corresponds to a weakly bound Cl–para-H2 van der Waals dimer. By constructing and diagonalizing the Hamiltonian matrix that represents the coupled Cl atom electronic and H2 rotational degrees of freedom, we obtain one-dimensional energy curves for the Cl–para-H2 system in this region of configuration space. We find that the dimer exhibits fairly strong electronic-rotational coupling when the Cl–H2 distance R is close to ; however, this coupling does not modify substantially the positions and depths of the van der Waals wells in the dimer’s curves. An approximation in which the para-H2 fragment is treated in the strict limit thus appears to yield an accurate representation of those states of the weakly bound Cl–para-H2 dimer that correlate with H2 in the limit. Robert J. Hinde Copyright © 2012 Robert J. Hinde. All rights reserved. The Advantages of Not Entangling Macroscopic Diamonds at Room Temperature Thu, 27 Dec 2012 17:40:55 +0000 The recent paper entitled by K. C. Lee et al. (2011) establishes nonlocal macroscopic quantum correlations, which they term “entanglement”, under ambient conditions. Photon(s)-phonon entanglements are established within each interferometer arm. However, our analysis demonstrates, the phonon fields between arms become correlated as a result of single-photon wavepacket path indistinguishability, not true nonlocal entanglement. We also note that a coherence expansion (as opposed to decoherence) resulted from local entanglement which was not recognized. It occurred from nearly identical Raman scattering in each arm (importantly not meeting the Born and Markovian approximations). The ability to establish nonlocal macroscopic quantum correlations through path indistinguishability rather than entanglement offers the opportunity to greatly expand quantum macroscopic theory and application, even though it was not true nonlocal entanglement. Mark E. Brezinski Copyright © 2012 Mark E. Brezinski. All rights reserved. Speckle Cross-Correlation Method in Measuring Fine Surface Displacements Wed, 05 Dec 2012 10:46:12 +0000 Industrial applications need regular testing for the lifetime, movement, strength, and performance of manufacturing machines during production process. Since speckle photography is a simple economic technique, it is used in investigating object response under mechanical and thermal effects depending on the movement of the speckle patterns with respect to the deformation strength and direction. In the present work, the cross-correlation technique is used to analyze the speckle patterns by iterative method to define both values and directions of rigid body translation and expansion. In order to check the accuracy of the cross-correlation technique, the results are compared with the displacement values given by analyzing the Young's interference fringes resulted from the Fourier transformation of the speckle patterns. This noncontact technique is found to be accurate and informative depending on the stability and sensitivity of the optical system. This method of measurement is an effective tool in studying the hard cases of objects and machines under various effects. M. Bahrawi, N. Farid, and M. Abdel-Hady Copyright © 2012 M. Bahrawi et al. All rights reserved. Experimental Verification of Vuks Equation Using Hollow Prism Refractometer Sun, 25 Nov 2012 11:55:44 +0000 The refractive indices of the cholesteric liquid crystal solution were measured using multiwavelength (visible range) refractometer for three different wavelengths. Measurements were made at different temperatures for various concentrations of the solution, mixing CLC in a soluble solvent. Vuks equation describes the wavelength and temperature dependence of refractive indices of anisotropic crystalline materials. We have used a simplified version of Vuks equation relating only to macroscopic indices and verified its validity for five-different-concentration solution at various temperatures. The result is also used to obtain molecular polarizabilities and temperature dependent material constants of our sample. Anita Kanwar and Priya S. Yadav Copyright © 2012 Anita Kanwar and Priya S. Yadav. All rights reserved. Elongated Photonic Nanojet from Truncated Cylindrical Zone Plate Sun, 18 Nov 2012 08:59:45 +0000 Previously (Chen et al., 2004), it was shown that dielectric cylinder can form focal spots with small diameters and long depth. This type of focal spot was called photonic nanojet. In this paper, it was shown that dielectric cylinder of radius 595 nm (1.12 of wavelength) forms near the surface a photonic nanojet with diameter equal to 0.31 of wavelength and depth of focus equal to 0.57 of wavelength. Adding truncated concentric rings with radiuses equal to radiuses of zone plate to the cylinder increases the depth of focus to 1.18 of the wavelength. The diameter and intensity of focal spot near the cylinder surface remain unchanged. Sergey S. Stafeev and Victor V. Kotlyar Copyright © 2012 Sergey S. Stafeev and Victor V. Kotlyar. All rights reserved. Phase Behavior of Pseudo-Ternary Gemini Surfactant + 1-Hexanol/Oil/Water Systems Wed, 14 Nov 2012 08:29:25 +0000 Temperature dependent phase behavior of pseudo-ternary Gemini surfactant + 1-hexanol (1 : 5 molar ratios)/oil/water systems is reported from 0°C to 65°C. The influence of nature of hydrocarbon oil and type of electrolytes (weak as well as strong) has been investigated on the temperature induced phase behavior of the ternary system. At surfactant concentration, %, a “nose-shaped” microemulsion region is observed. Below one-phase microemulsion region, phase appears. The presence of NaCl decreases the domain size of micellar region whereas oxalic acid first decreases the domain below and then increases above in the lower boundary of the phase diagram. The critical weight fraction of water decreases in presence of both electrolytes. However, increases in presence of oxalic acid and remains constant in presence of NaCl as compared to salt-free system. Furthermore, when cyclohexane was replaced by a longer straight chain hydrocarbon, dodecane, the domain of the one-phase microemulsion region is tremendously increased. Mohd Zul Helmi Rozaini Copyright © 2012 Mohd Zul Helmi Rozaini. All rights reserved. Phase-Conjugate-State Pairs in Entangled States Thu, 08 Nov 2012 19:15:29 +0000 We consider the probability that a bipartite quantum state contains phase-conjugate-state (PCS) pairs and/or identical-state pairs as signatures of quantum entanglement. While the fraction of the PCS pairs directly indicates the property of a maximally entangled state, the fraction of the identical-state pairs negatively determines antisymmetric entangled states such as singlet states. We also consider the physical limits of these probabilities. This imposes fundamental restrictions on the pair appearance of the states with respect to the local access of the physical system. For continuous-variable system, we investigate similar relations by employing the pairs of phase-conjugate coherent states. We also address the role of the PCS pairs for quantum teleportation in both discrete-variable and continuous-variable systems. Ryo Namiki Copyright © 2012 Ryo Namiki. All rights reserved. Recent Advances in Spectroscopy of Hydrogen-Bonded Systems Mon, 05 Nov 2012 11:44:19 +0000 Marek J. Wójcik, Paul Blaise, Joanna Sadlej, and Henryk Flakus Copyright © 2012 Marek J. Wójcik et al. All rights reserved. Nano- and Biophotonics Thu, 18 Oct 2012 14:59:04 +0000 Zeev Zalevsky, Yuval Garini, Rachela Popovtzer, and Pietro Ferraro Copyright © 2012 Zeev Zalevsky et al. All rights reserved. Helmholtz Bright Spatial Solitons and Surface Waves at Power-Law Optical Interfaces Thu, 11 Oct 2012 15:32:36 +0000 We consider arbitrary angle interactions between spatial solitons and the planar boundary between two optical materials with a single power-law nonlinear refractive index. Extensive analysis has uncovered a wide range of new qualitative phenomena in non-Kerr regimes. A universal Helmholtz-Snell law describing soliton refraction is derived using exact solutions to the governing equation as a nonlinear basis. New predictions are tested through exhaustive computations, which have uncovered substantially enhanced Goos-Hänchen shifts at some non-Kerr interfaces. Helmholtz nonlinear surface waves are analyzed theoretically, and their stability properties are investigated numerically for the first time. Interactions between surface waves and obliquely incident solitons are also considered. Novel solution behaviours have been uncovered, which depend upon a complex interplay between incidence angle, medium mismatch parameters, and the power-law nonlinearity exponent. J. M. Christian, E. A. McCoy, G. S. McDonald, J. Sánchez-Curto, and P. Chamorro-Posada Copyright © 2012 J. M. Christian et al. All rights reserved. Energies, Fine Structures, and Hyperfine Structures of the States for the Beryllium Atom Tue, 02 Oct 2012 14:02:33 +0000 Energies and wave functions of the states for the beryllium atom are calculated with the full-core plus correlation wave functions. Fine structures and hyperfine structures are calculated with the first-order perturbation theory. For the state, the calculated energies, fine structure, and hyperfine structure parameters are in good agreement with the latest theoretical and experimental data in the literature; it is shown that atomic parameters of the low-lying excited states for the beryllium atom can be calculated accurately using this theoretical method. For the () states, the present calculations may provide valuable reference data for future theoretical calculations and experimental measurements. Chao Chen Copyright © 2012 Chao Chen. All rights reserved. Transition Parameters for Doubly Ionized Lanthanum Thu, 27 Sep 2012 08:46:21 +0000 The transition parameters such as the wavelengths, weighted oscillator strengths, and transition probabilities (or rates) for the nd , nd , np , and ng electric dipole (E1) transitions of doubly ionized lanthanum (La III, ) have been calculated using the relativistic Hartree-Fock (HFR) method. In this method, configuration interaction and relativistic effects have been included in the computations combined with a least squares fitting of the Hamiltonian eigenvalues to the observed energy levels. We have compared the results obtained from this work with the previously available calculations and experiments in literature. We have also reported new transitions with the weighted transition probabilities greater than or equal to 105. Betül Karaçoban and Leyla Özdemir Copyright © 2012 Betül Karaçoban and Leyla Özdemir. All rights reserved. Temperature and H/D Isotopic Effects in the IR Spectra of the Hydrogen Bond in Solid-State 2-Furanacetic Acid and 2-Furanacrylic Acid Tue, 11 Sep 2012 15:47:27 +0000 Polarized IR spectra of 2-furanacetic acid and of 2-furanacrylic acid crystals were measured at 293 K and 77 K in the 𝑣O−H and 𝑣O−H band frequency ranges. The corresponding spectra of the two individual systems strongly differ, one from the other, by the corresponding band shapes as well as by the temperature effect characterizing the bands. The crystal spectral properties remain in a close relation with the electronic structure of the two different molecular systems. We show that a vibronic coupling mechanism involving the hydrogen bond protons and the electrons on the π-electronic systems in the molecules determines the way in which the vibrational exciton coupling between the hydrogen bonds in the carboxylic acid dimers occurs. A strong coupling in 2-furanacrylic acid dimers prefers a “tail-to-head-” type Davydov coupling widespread by the π-electrons. A weak through-space coupling in 2-furanacetic acid dimers is responsible for a “side-to-side-” type coupling. The relative contribution of each exciton coupling mechanism in the dimer spectra generation is temperature and the molecular electronic structure dependent. This explains the observed difference in the temperature-induced evolution of the compared spectra. Henryk T. Flakus and Anna Jarczyk-Jędryka Copyright © 2012 Henryk T. Flakus and Anna Jarczyk-Jędryka. All rights reserved. An Analytic Analysis of the Diffusive-Heat-Flow Equation for Different Magnetic Field Profiles for a Single Magnetic Nanoparticle Mon, 03 Sep 2012 12:55:26 +0000 This study analytically analyzes the changes in the temperature profile of a homogenous and isotropic medium having the same thermal parameters as a muscular tissue, due to the heat released by a single magnetic nanoparticle (MNP) to its surroundings when subject to different magnetic field profiles. Exploring the temperature behavior of a heated MNP can be very useful predicting the temperature increment of it immediate surroundings. Therefore, selecting the most effective magnetic field profile (MFP) in order to reach the necessary temperature for cancer therapy is crucial in hyperthermia treatments. In order to find the temperature profile caused by the heated MNP immobilized inside a homogenous medium, the 3D diffusive-heat-flow equation (DHFE) was solved for three different types of boundary conditions (BCs). The change in the BC is caused by the different MF profiles (MFP), which are analyzed in this article. The analytic expressions are suitable for describing the transient temperature response of the medium for each case. The analysis showed that the maximum temperature increment surrounding the MNP can be achieved by radiating periodic magnetic pulses (PMPs) on it, making this MFP more effective than the conventional cosine profile. Brenda Dana and Israel Gannot Copyright © 2012 Brenda Dana and Israel Gannot. All rights reserved. Relativistic Time-Dependent Density Functional Theory and Excited States Calculations for the Zinc Dimer Tue, 28 Aug 2012 08:28:36 +0000 I present a time-dependent density functional study of the 20 low-lying excited states as well the ground states of the zinc dimer Zn2, analyze its spectrum obtained from all electrons calculations performed using time-depended density functional with a relativistic 4-component and relativistic spin-free Hamiltonian as implemented in Dirac-Package, and show a comparison of the results obtained from different well-known and newly developed density functional approximations, a comparison with the literature and experimental values as far as available. The results are very encouraging, especially for the lowest excited states of this dimer. However, the results show that long-range corrected functionals such as CAMB3LYP gives the correct asymptotic behavior for the higher states, and for which the best result is obtained. A comparable result is obtained from PBE0 functional. Spin-free Hamiltonian is shown to be very efficient for relativistic systems such as Zn2. Ossama Kullie Copyright © 2012 Ossama Kullie. All rights reserved. Millimeter-Wave Rotational Spectra of trans-Acrolein (Propenal) (CH2CHCOH): A DC Discharge Product of Allyl Alcohol (CH2CHCH2OH) Vapor and DFT Calculation Wed, 22 Aug 2012 14:08:37 +0000 Millimeter-wave rotational spectrum of trans-acrolein (propenal) (CH2CHCOH) produced by applying a DC glow discharge through a low-pressure (~10–20 mTorr) flow of allyl alcohol (CH2CHCH2OH) vapor has been observed in the ground and several excited torsional states in the frequency region: 60.0–99.0 GHz. A least-square analysis of the measured and previously reported rotational transition frequencies has produced a set of rotational and centrifugal distortion constants for the ground as well as excited torsional states. Detailed DFT calculations were also carried out with various functional and basis sets to evaluate the spectroscopic constants, dipole moment, and various structural parameters of the trans conformer of propenal for the ground state and compared with their corresponding experimental values. A linear variation of the inertia defect values with torsional quantum number (𝑣=0,1,2,3) demonstrates that the equilibrium configuration of trans-propenal is planar. A. I. Jaman and Rangana Bhattacharya Copyright © 2012 A. I. Jaman and Rangana Bhattacharya. All rights reserved. Integrated Polypyrrole Flexible Conductors for Biochips and MEMS Applications Thu, 09 Aug 2012 08:29:04 +0000 Integrated polypyrrole, a conductive polymer, interconnects on polymeric substrates were microfabricated for flexible sensors and actuators applications. It allows manufacturing of moving polymeric microcomponents suitable, for example, for micro-optical-electromechanical (MOEMS) systems or implanted sensors. This generic technology allows producing “all polymer” components where the polymers serve as both the structural and the actuating materials. In this paper we present two possible novel architectures that integrate polypyrrole conductors with other structural polymers: (a) polypyrrole embedded into flexible polydimethylsiloxane (PDMS) matrix forming high aspect ratio electrodes and (b) polypyrrole deposited on planar structures. Self-aligned polypyrrole electropolymerization was developed and demonstrated for conducting polymer lines on either gold or copper seed layers. The electropolymerization process, using cyclic voltammetry from an electrolyte containing the monomer, is described, as well as the devices’ characteristics. Finally, we discuss the effect of integrating conducting polymers with metal seed layer, thus enhancing the device durability and reliability. Rakefet Ofek Almog, Hadar Ben-Yoav, Yelena Sverdlov, Tsvi Shmilovich, Slava Krylov, and Yosi Shacham-Diamand Copyright © 2012 Rakefet Ofek Almog et al. All rights reserved.