bluuebunny/crossref_metadata_2025_split huggingface dataset:
The Microwave Spectrum of 1,1-Dichloro-2,2,2-Trifluoroethane
Authors: Merke I. , Grabow J.-U. , Heineking N. , Stahl W. 
Published: February 2015

Abstract
We assigned the microwave spectrum of 1,1-dichloro-2,2,2-trifluoroethane in its vibrational ground state using a pulsed molecular beam microwave Fourier transform (MB-MWFT) spectrometer. For the 35Cl, Cl-isotopomer the rotational constants were found to be A = 2105.7098(38) MHz, B = 1689.8304 (35) MHz, and C = 1135.6955 (23) MHz, the quadrupole coupling constants of the 35Cl-nuclei are χaa = 12.385 (35) MHz and χbb= -42.284(31) MHz. The rotational constants of the 35Cl,37Cl-isotopomer are A = 2071.5469 (33) MHz, B = 1670.7648 (36) MHz, and C = 1117.1755 (24) MHz, the corresponding quadrupole coupling constants are χaa = 17.639 (51) MHz and χbb= -47.670(67) MHz for the 35Cl-nucleus and χaa = 4.701 (54) MHz and χbb= -28.331 (83) MHz for the 37Cl-nucleus
Solvent Effects on the Fluorescence Properties of Methyldihydroquinolinones
Authors: Bakalova Snezhana 
Published: February 2015

Abstract
The absorption and fluorescence spectra and the fluorescence quantum yields of two methyl-2,3- dihydro-4(1H)-quinolinones in various solvents are reported. In some solvents deuteration-induced fluorescence enhancement has been observed. The solvent effects in aprotic solvents are consistent with the general type of solvent interaction. For protic solvents, solute-solvent complexation in the excited state is suggested
A Method for the Calculation of Thermodynamic Functions for the 3 D Model Systems in the Critical Region
Authors: Yukhnovskii I. R. , Kozlovskii M. P. , Pylyuk I. V. 
Published: February 2015

Abstract
A method for the calculation of the thermodynamic functions in the three-dimensional using model near the phase transition is proposed. In the frame of a uniform approach, the critical exponents and the critical amplitudes of the main characteristics of the model (i.e. free energy, enthropy, specific heat, etc.) are obtained as functions of microscopic Hamiltonian parameters.
It is shown that the correct sign and temperature behaviour of the entropy are provided due to the contribution of the long-wave spin moment modes. The short-wave ones are responsible for the values of the critical exponents.
Intermolecular Potential Function for Hydroxylamine Dimer Interactions from ab initio Calculations
Authors: Michopoulos Yanos , Botschwina Peter , Rode Bernd M. 
Published: February 2015

Abstract
The derivation of an intermolecular potential function for the interaction of two hydroxylamine molecules, based on ab initio SCF-ECP calculations is reported. Ab initio values were compared for selected geometries with those obtained from calculations with much larger basis sets, inluding electron correlation effects by the CEPA method. A total 658 energy values were then fitted to an analytic sum of atom-atom isotropic pair potential functions, whose functional form was given a simple electrostatic interpretation. The major difficulties, arising from the relatively low values of the stabilisation energies of the system and the numerous possibilities to form hydrogen bonds, were overcome by a careful selection of sufficient points on the potential hypersurface, introduction of cut-offs and weight factors. The obtained function was seen to be able to give a good reproduction of the interaction energies and proved suitable in a preliminary MC simulation
Modelling of Partial and Total Radial Distribution Functions of Amorphous Ni2B Using Reverse Monte Carlo Simulation
Authors: Pusztai Läszlö 
Published: February 2015

Abstract
The use of Reverse Monte Carlo simulation, a novel method of structural modelling, looks very promising for the case of metallic glasses. In this paper initial results are shown for glassy Ni2B, using experimental radial distribution functions as input information.
Pulsed Neutron Diffraction Studies on Lanthanide(III)Hydration in Aqueous Perchlorate Solutions
Authors: Yamaguchi T. , Wakita H. , Tanaka S. , Misawa M. , Okada I. , Soper A. K. , Howells W. S. 
Published: February 2015

Abstract
Pulsed neutron diffraction measurements are reported on 2 molar aqueous solutions of Pr3 + , Nd3 + , Tb3 + , Dy3 + , Tm3 + , and Yb3+ in D2O at room temperature. The first order difference technique on isomorphous ions is used to derive the metal ion pair correlation functions in these systems. The metal-oxygen and metal-deuterium distances and the hydration numbers are determined. The data indicate that the hydration number changes from ~ 10 for the lighter ions to ~8 for the heavier ones in the series. The water dipole is orientated on the average at an angle of 10 ~ 20 degrees to the metal-oxygen vector; these values are significantly smaller than those found for mono- and di-valent ions. The present results are compared with other results from neutron diffraction with isotope substitution, X-ray diffraction, and extended X-ray absorption fine structure.
Excess Properties of Water-Methanol Mixtures as Studied by MD Simulations
Authors: Pálinkás G. , Bakó I. 
Published: February 2015

Abstract
Molecular dynamics simulations with pair interactions reproduce experimental excess properties of methanol-water mixtures. Water molecules lose, and methanol molecules gain neighbours in the mixtures as compared to the solvents. The water-methanol mixture with 0.25 mole fraction of methanol, resulting in extreme values for different excess properties, is characterized by the highest number of molecules with maximal number of H-bonded neighbours.
A Study of Hydrated Rare Earth Ions
Authors: Hengrasmee Sunantha , Probst Michael M. 
Published: February 2015

Abstract
Hydrated lanthanide(III) ions Ln3 + (H2O)8 with Ln3 + = La3 + to Yb3+ have been studied using ab-initio methods. The binding energy as a function of ion-water distance and position of the ion in the rare earth series is discussed. The calculations are related to recent experimental results elucidating the hydration behaviour of lanthanide(III) ions. Since no S-shape behaviour is found for complex binding energies or metal-oxygen distance, the calculations indicate that observed thermodynamic anomalities should come from hydration number changes due to the different ionic radii within the series.
The non-additivity of the ion-water interactions has been calculated and it is found that its relative importance increases from 26% for La3+ to 32% for Ln3 +
Transition Between Molten-Saltand Solvated-Ion States of Proton Hydrates:Comparative Double-Layerand Electrode-Kinetic Behaviour at Hg and Au Interfaces
Authors: Qian S. Y. , Conway B. E. 
Published: February 2015

Abstract
The question of the structure of the electrical double-layer at electrodes in contact with electrolyte solutions has several aspects in common with the long and short-range structure of electrolyte solutions. Measurements of the capacitance of the double-layer have traditionally provided information on this question for the case of dilute electrolyte solutions.
With proton hydrates from H3O+ through H9O4
+ to 1 M aqueous H+ solution made by stoichiometric addition of water to the acid CF3SO3H, the transition between "molten-salt" (H3O+ CF3SO3 above 307 K) to "dilute-solution" behaviour of the interphasial double-layer at Hg and Au electrodes can be investigated. The H3O+ CF3SO3 is a highly conducting molten salt above 307 K. The results indicate that the double-layer capacitance at potentials negative to the RHE, both at Hg and Au, in the H3O+ molten salt has values surprisingly similar to that in 1 M aq. H+ solution. Intermediate states of hydration of the proton (H5O2
+, H7O3, H9O4
+) have higher values, especially at Au. However, the capacitance behaviour is quite different from that observed in high-temperature, alkali-metal molten salts at Pb.
Models are proposed for the structures of the double-layers in these proton-hydrate systems, and the problem of accounting for a "normal" value (ca. 18 μF cm-2) of capacitance at Hg in the H3O+ melt is examined by means of some model calculations.
Comparative electrode-kinetic measurements on proton discharge add further information on the behaviour of the proton hydrates.
Simulation of Fractal-Like Crystal Growth
Authors: Felinger Attila , Liszi Jänos 
Published: February 2015

Abstract
Non-equilibrium crystallization was simulated on a two dimensional square lattice. Several clusters were grown simultaneously by using the model of diffusion limited aggregation. The growing process was reversible, i.e. dissolution of particles from the boundary of any cluster was made possible. The rate of growth and dissolution was determined by a stochastic method. The simulation resulted in an aggregate pattern having a few large and several small clusters. The fractal dimensions of the large clusters were found in the range of D = 1.62-1.72.
Multiaxial Reorientationsof ND+
4 Ions Studied by 2H-NMR Spectroscopy
Authors: Lalowicz Z. T. , Sagnowski S. F. 
Published: February 2015

Abstract
The density matrix formalism is used to simulate motional averaging in the 2H-NMR spectra of reorienting ND+
4 ions. The development of the spectra under increasing jump frequency about a single C3 or C2 axis is followed. Next we assume a hierarchy of axes in terms of activation energies sufficient to reach extreme narrowing conditions for some axes before activating jumps about a next one. Primary reorientations about the fastest C3 or C2 symmetry axes define the shape of spectra, the width of which is then stepwise reduced by fast reorientations about the subsequent axes in a postulated sequence of statistically uncorrelated jumps.
Hydrogen in Electrodynamics. VII The Pauli Principle
Authors: Sallhofer Hans 
Published: February 2015

Abstract
After a discussion of the one-component Schrödinger (1926) and the four-component Dirac (1928) representation of hydrogen it is shown that the six-component electrodynamic picture turns out to be considerably simpler and clearer. The computational effort is reduced to a fraction.
A Molecular Dynamics Study of Ionic Hydration Near a Platinum Surface
Authors: Seitz-Beywl J. , Poxleitner M. , Heinzinger K. 
Published: February 2015

Abstract
Two Molecular Dynamics simulations have been performed where a Pt(100) surface is covered with three layers of water molecules and a lithium or an iodide ion is placed additionally in the boundary layer. The flexible BJH model of water is employed in the simulations and the ion-water, platinum-water and platinum-ion potentials are derived from molecular orbital calculations. The simulations extended over 7.5 ps at an average temperature of 298 K. The effect of the Pt(100) surface on the ionic hydration is demonstrated by the comparison of the radial distribution functions, the orientation of the water molecules and their geometrical arrangement in the first hydration shells of the ions in the boundary layer with those in a 2.2 molal bulk Lil solution.
MINDO-Forces Study of α-Substituted Cyclopropyl and Isopropyl Radicals
Authors: Khalil Salim M. , Jarjis Hayfa M. 
Published: February 2015

Abstract
The structures of α-X-cyclopropyl and α-X-isopropyl radicals (X = H, O-, OH, NH2, CH3, NO2, CHO, CN, F and CF3) are reported using MINDO-Forces MO method. In both radicals the planar structure is prefered over the pyramidal. All the substituents are stabilizing; the O- group is the most stabilizing substituent, while F group has little effect. O- , OH, F substituents are electron releasing groups on cyclopropyl ring, while NO2, CHO and CF3 are electron widthdrawing. For isopropanes and x-X-isopropyl radicals, O-, OH, NH2 and F act as electron releasing, while NO, and CF3 act as electron withdrawing. The strain energies of the cyclopropyl radicals (43.8-23.7 kcal/mol) are compared with those of similarly substituted cyclopropanes. Dipole moments and spin densities are reported.
Local Structure of the Amorphous Ni25Zr75-Alloy by Using the Isotope-Substitution Neutron Diffraction Method
Authors: Kuschke W.-M. , Lamparter P. , Steeb S. 
Published: February 2015

Abstract
Using neutron diffraction as well as the method of isotopic substitution the partial Bhatia-Thornton as well as the partial Faber-Ziman structure factors of amorphous Ni25Zr75 were determined. A compound forming tendency was found. The atomic distances, partial coordination numbers, and the chemical short range order parameter are evaluated.
Oscillating and Inflating Universe in SO(3)-Gravitation Theory
Authors: Mattes M. , Sorg M. 
Published: February 2015

Abstract
The predictions of SO (3) Gravitation Theory are studied for a homogeneous, isotropic universe. Various types of oscillations are obtained for the pre-inflationary phase, where the geometry experiences violent fluctuations. These are ultimately terminating at either re-collaps or regular inflation.
14N Nuclear Quadrupole Hyperfine Structure in the Rotational Spectrum of Thionyl Aniline
Authors: Heineking N. , Grabow J.-U. , Vormann K. , Stahl W. 
Published: February 2015

Abstract
Nuclear quadrupole hyperfine structures have been resolved in the rotational spectrum of thionyl aniline, C6H5NSO, using pulsed molecular beam microwave Fourier transform spectroscopy. High precision nuclear quadrupole coupling constants, rotational and quartic centrifugal distortion constants have been determined from the analysis of 12 low-J transitions. Coupling constants are χaa = + 1.5730(14) MHz and (χbb - χcc)= -5.6499(13) MHz. rotational constants are A-4026.72i5(4) MHz, B = 860.64732(8) MHz, and C = 709.52027(7) MHz, and centrifugal distortion constants are ΔJ - 36.6(5) Hz, ΔJK= -107.5(20) Hz, ΔK = 703(68) Hz, δJ = 8.1(5) Hz, and δK=111(19) Hz (representation I' used).
Structure and Reactions of Radicals Derived from Cyclopentane, Cyclopentenes, and Cyclohexenes in Low-Temperature Matrices. An ESR Study
Authors: Kubozono Yoshihiro , Okada Makoto , Aoyagi Makoto , Yahiro Shuichi , Gondo Yasuhiko , Nakamura Hiroshi , Matsuo Taku 
Published: February 2015

Abstract
The radical species derived from cyclopentane, cyclopentenes and cyclohexenes by 60Co γ-ray irradiation at 77 K in halocarbon matrices have been studied by ESR spectroscopy. The electronic and geometrical structures of the radical species are discussed on the basis of the experimental hyperfine coupling constants and semiempirical MO calculations. Exposure of the tetramethylsilane frozen solution containing cyclopentene to 60Co γ-rays produced specifically 3-cyclopenten-l-yl.
On the Scaling of Type-1 Intermittency in a Semiconductor Experiment
Authors: Richter R. , Rau U. , Kittel A. , Heinz G. , Peinke J. , Parisi J. , Huebener R. P. 
Published: February 2015

Abstract
Spontaneous oscillations developing during low-temperature impact ionization breakdown in extrinsic germanium are looked at with respect to characteristic features of type-I intermittency
Deactivation of the S,-State of w-Substituted 4-Dimethylamino-trans-Styrenes in Alkane Solutions
Authors: Kawski A. , Gryczyński I. , Nowaczyk K. , Bojarski P. , Lichacz J. 
Published: February 2015

Abstract
Deactivation of three co-substituted acceptors in 4-dimethylamino-trans-styrenes (P(S)Ph2 (la), P(0)Ph2 (2a) and SO2CH3 (3a)), dissolved in «-paraffins (from n = 5 to n = 16) at 293 K, was investigated. Trans-cis isomerization and intersystem crossing are the main processes responsible for radiationless deactivation of the S1 excited state. High fluorescence anisotropy, r, observed in low-viscous «-paraffins, is due to strong fluorescence quenching resulting in the considerable shortening of the lifetime τ of these molecules. The fluorescence depolarization which occurs when lowering the viscosity, η, of the solution is caused by Brownian rotations and conformational changes due to fast adiabatic twisting of the planar trans-S1 form around the double bond, leading to the formation of the perp.-S1 structure with perpendicularly oriented parts of the molecule, and to the concomitant change in the transition moment direction. Linear dependence of τ2{r0/r - 1) on η - τ in the whole viscosity range was only observed for molecule 3a
On the Electric Multipole Moments of Carbon Monoxide
Authors: Maroulis George 
Published: February 2015

Abstract
The electric dipole, quadrupole, octopole and hexadecapole moment of carbon monoxide has been obtained from finite-field SCF and Moeller-Plesset perturbation theory calculations. The resulting values for the octopole and hexadecapole moments of CO(X1 Σ+ ) are 3.59 eao
3 and - 9.01 eao
4 respectively
Raman Spectroscopic and X-ray Diffraction Studies on Concentrated Aqueous Zinc (II) Bromide Solution at High Temperatures
Authors: Takamuku Toshiyuki , Ihara Mikito , Yamaguchi Toshio , Wakita Hisanobu 
Published: February 2015

Abstract
Raman and X-ray scattering experiments have been performed on an aqueous zinc (II) bromide solution with molar ratio [ H2 0] / [ ZnBr2 ] =10 at 25 to 140 °C. The intensity of the totally symmetric Zn - Br stretching vibration (ν1) for the dibromozinc(II) complex increased with increasing temperature while that for the tetrabromo complex decreased. A broad band assigned to the symmetric Zn - O stretching vibration ( ν1 ) for the aqua zinc (II) ion decreased in intensity with increasing temperature. The X-ray diffraction data revealed that the average number of the Zn - Br interactions within the zinc (II) bromo complexes does not change with temperature, whereas the number of Br ··· Br nonbonding interactions within the complexes decreases from 1.8 at 25 °C to 1.5 at 100 °C. From both Raman and X-ray data it is concluded that with increasing temperature the dibromo species is favored, whereas the tetrabromo and aqua zinc(II) species are unstable in the solution. The analysis of the X-ray diffraction data has shown that the mean Zn - Br bond length within the zinc (II) bromo complexes shortens gradually with increasing temperature, accompanied with an increase in the interligand Br ···Br distance. This finding suggests that the Br - Zn - Br bond angle increases with decreasing Zn - Br distance for the lower zinc(II) bromo complexes. The equilibrium shift of the zinc (II) bromo complexes with temperature is discussed on the basis of ion-ion, ion-water, and water-water interactions
High-Resolution Vibrational Spectra of Furazan II. The B1 Fundamental ν 11 at ~ 1175 cm–1 from Fourier-Transform Infrared Spectroscopy
Authors: Stiefvater Otto L. 
Published: February 2015

Abstract
The high-resolution FT-IR spectrum of the A-type fundamental ν11 of furazan ( C2H2N20) has been recorded and analysed against the background of rotational information from DRM microwave spectroscopy to yield the band origin as ν11
0= 1175.3377 + 0.0001 cm-1 . The combined use of microwave (MW) and FT-IR data gives this band origin with a statistical uncertainty of σ= 10-6cm-1 and leads to a refinement of the rotational constants of the state ν11 = 1 over those derivable from either MW or FT-IR data alone
The Rotational Zeeman Effect in Acetone, its g-Tensor, its Magnetic Susceptibility Anisotropics and its Molecular Electric Quadrupole Moment Tensor; A High Resolution Microwave Fourier Transform Study
Authors: Oldag Frank , Sutter Dieter H. 
Published: February 2015

Abstract
Acetone is a molecule with an intermediate barrier for methyl- top internal rotation, and only molecules in the A1A1 - state of the tunneling motion exhibit a rigid rotor spectrum. For this state we report the results of a rotational Zeeman effect study of acetone in exterior fields up to 20 kGauss (2 Tesla). From an analysis of the observed Zeeman splittings within the asymmetric top approximation the nonzero elements of the g-tensor and the magnetic susceptibility anisotropies were obtained as follows: gaa= -0.04379 (8), gbb = - 0.06611 (5), gcc=-O.O1481 (7), 2ξaa -ξbb - ξcc = - 9.53 (21) 10-6 erg G -2 mole-1 and 2 ξbb - ξcc - ξaa = 25.57 (18) 10-6 erg G -2 mole-1 . The nonzero elements of the molecular electric quadrupole moment tensor were derived as Qaa- 2-77 (13) DÅ, Qbb= -4.59 (10) DÅ and Qcc= 1.82 (15) DÅ. Zeeman spectra were also recorded for seveal low-J transitions of molecules in the EE-state of methyl top tunneling (one top tunneling), and so far the same splittings have been found as for the A1 A1-species
Onset of Thermosolutal Convection in a Liquid Layer Having Deformable Free Surface – I. Stationary Convection
Authors: Dandapat B. S. , Kumar B. P. 
Published: February 2015

Abstract
The effect of surface deformation on the onset of thermosolutal convection in a horizontal thin layer heated from below and salted from above is examined, using linear stability theory. It is found that two critical Crispation numbers Cr1 and Cr2 exist. For Cr ≦ Cr1 the instability mechanism remains unefTected by the deformation of the free surface, whereas for Cr1 < Cr < Cr2 the critical Marangoni number (Mc) decreases, showing instability due to deformation. If Cr = Cr2, Mc is obtained for two values of the wave number. When Cr > Cr2 , Mc decreases as the wave number tends to zero. Further, the effect of the Marangoni number, Biot number, Bond number etc. on the stability characteristics of the problem is discussed.
Collisional Isotropisation of a Strongly Magnetized Anisotropic Plasma within the Weak Interaction Approximation
Authors: Schamel H. , Hübner G. 
Published: February 2015

Abstract
The equipartition frequency ν of an anisotropic plasma is calculated numerically and analytically within the Landau approach for strong magnetic fields and several new integral expressions for ν are presented. In the ultra strong magnetic field case, when rc≪b, where rc is the Larmor radius and b the classical distance of closest approach, ν is shown to be dependent on how the Coulomb force is cut off at short distances. None of the obtained expressions, however, coincides with experiment, in contrast to the strong interaction theory of O'Neil and Hjorth. For weaker, but still strong magnetic fields ( rc >b) the ambiguity disappears and the weak interaction result describes well the experiment. It is, hence, the transition region rc ≈ b , where the transition from strong to weak interaction takes place
Large Volume NMR Spectroscopy with a Whole Body Imager
Authors: Lutz O. , Pfeffer M. 
Published: February 2015

Abstract
A whole body NMR imager (1.5 T) has been operated with large samples and a home built coil to study NMR signals of heteronuclei at very low concentrations. Typical examples of 27Al, 51V, and 81Br are given, signals of 1 µmolal aqueous solutions of e.g. NaVO3 can be detected. 129Xe was observed in xenon gas at atmospheric pressure with one scan. A 129Xe gaseous state NMR image is presented in a xenon containing sample. Also some typical measurements of longitudinal relaxation times of 27Al, 51V, and 129Xe are given
Fluoreszenz-Spektroskopie an dünnen im UHV aufgedampften Coronen-Schichten
Authors: Port H. , Wolf H.C. 
Published: February 2015

Abstract
Fluorescence Spectroscopy on UHV-Deposited Thin Films of Coronene
Thin films of coronene, UHV-deposited on different inorganic substrates (Si(111), Si(100), Si/Si02, graphite(0001) and MoS2(0001)) have been investigated via laser induced fluorescence and fluorescence excitation spectra at various coronene coverages (from submonolayers to 1000 Å) and temperatures (4.2 K - 300 K). Independent of the substrate the films reveal a characteristic absorption which is red-shifted with respect to that of the coronene crystal and is attributed to a new film-specific structural modification (in accord with X-ray data). At film thicknesses d > 50 Å this absorption is increasingly superimposed by crystal-type absorption. The fluorescence spectra at low coverages and low temperatures strongly depend on the substrate. On Si/Si02, graphite and MoS2 the fluorescence is similar to that of the coronene crystal. Thin films on Si(100) and Si(111), on the other hand, show monomer-like narrowband fluorescence originating, presumably, in substrate-induced trap states