Damping and ferromagnetic resonance linewidth broadening in nanocrystalline soft ferromagnetic Fe–Co–Hf–N films

In order to describe high-frequency damping mechanisms of ferromagnetic films by means of the imaginary part of the frequency-dependant permeability, CMOS compatible ferromagnetic Fe₃₆Co₄₄Hf₉N₁₁ films were deposited by reactive r.f. magnetron sputtering on oxidised 5×5 mm²×380 μm (1 0 0)-silicon substrates with a 6-in. Fe₃₈Co₄₇Hf₁₅ target, as well as magnetic field annealing between 300 and 600 °C. An in-plane uniaxial anisotropy of around 4.5 mT as well as an excellent soft magnetic behaviour with a saturation polarisation of approximately 1.4 T could be observed after heat treatment at the above-mentioned temperatures, which drives these films to a high-frequency suitability. Ferromagnetic resonance frequencies of approximately up to 2.4 GHz could be obtained. The frequency-dependant permeability was measured with a broadband permeameter. Depending on the heat treatment, an increase of the full-width at half-maximum (FWHM) of the imaginary part of the frequency-dependant permeability is discussed in terms of two-magnon scattering, anisotropy-type competition and local resonance generation through predominant grain growth causing magnetisation and anisotropy inhomogeneities in the magnetic films. The grain size of the films was determined by (HRTEM) imaging and amounts from a few nanometres for films heat treated at 300 °C to more than 10 nm at 600 °C where the FWHM Δf_eff and the Landau–Lifschitz–Gilbert equation damping parameter α_eff increases with d_nm² and d_nm (e.g. d_nm is the grain diameter of the nonmagnetic Hf–N phase), respectively.     

Peculiarities of the ferromagnetic resonance in multilayer CoFeZr-α-Si films

The static magnetic properties and ferromagnetic resonance spectra of multilayer CoFeZr-α-Si films with different numbers and thicknesses of magnetic and nonmagnetic layers have been investigated. It is established that the shape of the ferromagnetic resonance spectrum and the resonant fields H _res depend on the thickness of nonmagnetic layers and their total number. The character of changes in the spectrum makes it possible to estimate the quality of layers and interfaces.     

On the origin of giant magnetocaloric effect and thermal hysteresis in multifunctional α-FeRh thin films

We report temperature and field dependent lattice structure, magnetic properties and magnetocaloric effect in epitaxial Fe₅₀Rh₅₀ thin films with (001) texture. Temperature-dependent XRD measurements reveal an irreversible first-order phase transition with 0.66% lattice change upon heating/cooling. First-principle calculation shows a state change of Rh from non-magnetic (0 μ_B) for antiferromagnetic phase to magnetic (0.93 μ_B) state for ferromagnetic phase. A jump of magnetization at temperature of 305 K and field more than 5 T indicates a field-assisted magnetic state change of Ru that contributes to the jump. Giant positive magnetic entropy change was confirmed by isothermal magnetization measurements and an in-situ temperature rise of 15 K. The magnetic state change of Rh between antiferromagnetic and ferromagnetic states is the main origin of giant magnetic entropy change and large thermal hysteresis observed.     

Does the excitation of a plasmon resonance induce a strong chemical enhancement in SERS? On the relation between chemical interface damping and chemical enhancement in SERS

In this contribution, a fundamental new approach is made to explain high enhancement factors in surface-enhanced Raman spectroscopy (SERS) on the basis of chemical enhancement. Usually, high SERS enhancement factors are explained by electromagnetic enhancements due to the excitation of localized surface plasmon resonances and strong near field dipole–dipole coupling. However, very often the corresponding SERS spectra show clear signatures of a chemical enhancement. I propose that this contradiction is easily solved by taking chemical interface damping of the plasmon resonance into account. Chemical interface damping is caused by an electron transfer from the metallic structure into an adsorbate. However, this mechanism is also the basis for chemical enhancement in SERS, i.e., an electron transfers in the lowest unoccupied molecular orbital of the molecule and back to the metal. Hence, if a molecule causes a strong chemical interface damping, the excitation of plasmons is still the key factor for the SERS enhancement. But the reason for this enhancement might be not solely due to electromagnetic fields rather than by a chemical enhancement due to electron transfers from the metal to the molecules.     

High-resolution infrared and theoretical study of the fundamental bands ν2, ν4 and ν9 and the c-Coriolis interacting dyad ν5, ν14 of 1,3,4-thiadiazole

The Fourier transform gas-phase IR spectrum of 1,3,4-thiadiazole, C₂H₂N₂S, has been recorded with a resolution of ca. 0.003 cm⁻¹ in the 800-1500 cm⁻¹ spectral region. Five fundamental bands ν₂(A₁; 1391.9 cm⁻¹), ν₄(A₁; 964.4 cm⁻¹), ν₅(A₁; 894.6 cm⁻¹), ν₉(B₁; 821.5 cm⁻¹), and ν₁₄(B₂; 898.4 cm⁻¹) have been analysed using the Watson model. Ground state rotational and quartic centrifugal distortion constants as well as upper state spectroscopic constants have been obtained from fits. The ν₄ and ν₉ bands are unperturbed while a strong c-Coriolis resonance perturbs the close-lying ν₅ and ν₁₄ bands. This dyad system has been analysed by a model including first and second order c-Coriolis resonance using the theoretically predicted Coriolis coupling constant . The ν₂ band is strongly perturbed by a local resonance, and we obtain a set of spectroscopic parameters using a model including second order a-Coriolis resonance with the inactive ν₁₀ + ν₁₄ band. Ground state rotational and quartic centrifugal distortion constants, anharmonic frequencies, and vibration-rotational α-constants predicted by quantum chemical calculations using a cc-pVTZ basis and B3LYP methodology, have been compared with the present experimental data, where there is generally good agreement.     

H2-broadening coefficients in the ν2 and ν4 bands of PH3

H₂-broadening coefficients are measured for 41 transitions of PH₃ in the QR branch of the ν₂ band and the PP, RP, and PQ branches of the ν₄ band, using a tunable diode-laser spectrometer. The recorded lines with J values ranging from 2 to 16 and K from 0 to 11 are located between 995 and . The collisional widths are determined by fitting each spectral line with a Voigt profile, a Rautian profile, and a speed-dependent Rautian profile. The latter model provides larger broadening coefficients than the Voigt model. These coefficients γ₀(J,K) are found to decrease slightly on the whole as J increases and they decrease significantly for K values approaching or equal to J(J?4). The H₂-broadenings are also calculated on the basis of a semiclassical model of interacting linear molecules, using an atom-atom Lennard-Jones potential in addition to the weak electrostatic contributions. The theoretical results are in satisfactory agreement with the experimental data and reproduce the J and K dependencies of the broadenings, but the decrease observed for the QR(J,K) transitions with K=J is notably overestimated.     

CO2 laser-microwave double resonance and stark lamb-dip spectroscopy of the ν5 band of CDF3

The LMDR (laser-microwave double resonance) spectroscopy with an intense electric field was applied to the ν₅ (CF₃ degenerate stretch) fundamental band of CDF₃. The dipole moments and polarizability anisotropies in the ground and ν₅ vibrational states were determined as follows.

     

8.

Absorption spectrum of trideuteromethane between 8 and 11.5 μm: Analysis of the ν₃ and ν₆ bands     

J. Dupre-Maquaire  G. Tarrago 《Journal of Molecular Spectroscopy》1982,96(1):156-169

The analysis of the absorption spectrum of ¹²CD₃H, previously reported for the region 1200–1400 cm^?1 concerned with the ν₅ band, is now extended to cover the region 872–1213 cm^?1 including the two bands ν₃ and ν₆. These are centered at 1004.553 and 1035.917 cm^?1, respectively, and strongly coupled by a Coriolis interaction. A formulation taking this interaction into account rigorously was used; as a result, the energies for the upper states v₃ = 1 and v₆ = 1 are derived as eigenvalues of an effective Hamiltonian

(J. Mol. Spectrosc.79, 31–46 (1980)). The fit of the upper-state constants based on 1434 observed transitions including J′ and K′ values up to 22 leads to a set of 22 significant values which reproduce the observed wavenumbers with a standard deviation of 0.007 cm^?1 close to the experimental uncertainties.     

9.

Line shifts in the ν₂, 2ν₂, and ν₄ bands of NH₃ perturbed by O₂     

H. Aroui  P. Chelin  C.E. Fellows  J. Orphal 《Journal of Molecular Spectroscopy》2008,252(2):129-135

Pressure-induced line shift coefficients have been measured for more than 200 rovibrational lines of NH₃ perturbed by O₂ at room temperature (T = 295 K) in some branches of the ν₂, 2ν₂, and ν₄ bands. These lines with J values ranging from 1 to 13 are located in the spectral range 800-1800 cm⁻¹. Experiments were made with a high-resolution Fourier transform spectrometer. The treatment of vibration-rotation lines includes interference effects caused by the overlapping of lines. The O₂ pressure-induced shift coefficients have been derived from the non-linear least-squares multi-pressure fitting technique. The results illustrate a vibrational dependence of line shifts with vibrational quantum number. Most of the measured shifts are negative in the ν₄ band. They are positive for the ν₂ and 2ν₂ bands. The measured shift coefficients are compared with previous measurements and with those calculated from a semiclassical theory based upon the Robert-Bonamy formalism extended to the case of symmetric top molecule with inversion motion. The predictions are generally in satisfactory agreement with the experimental data. Analyses of measured and predicted results illustrate that these shifts mainly originate from the isotropic part of the intermolecular potential.     

10.

High-resolution study of the ν₁/ν₅ and 2ν₁/ν₁+ν₅ P-H stretching bands of PH₂D     

O.N. Ulenikov  E.S. Bekhtereva  O.L. Petrunina  H. Bürger 《Journal of Molecular Spectroscopy》2003,219(1):13-29

The P-H stretching bands ν₁/ν₅ and 2ν₁/ν₁+ν₅ were recorded using a Bruker 120 HR interferometer with a resolution of 0.0042 and 0.0088 cm⁻¹, respectively, and analyzed. From the fits 33 and 50, respectively, vibrational, rotational, centrifugal distortion, and resonance interaction parameters were obtained. These reproduce 668 and 497 rovibrational energies of the pairs of states ν₁/ν₅ and 2ν₁/ν₁+ν₅ with experimental accuracies, rms=0.00016 and , respectively. “Local mode” behavior of the PH₂ fragment is established and discussed in detail.     

11.

The overtone spectrum of carbonyl sulfide in the region of the ν₁+4ν₃ and 5ν₃ bands by ICLAS-VECSEL     

E. Bertseva  Y. Ding  A. Garnache  D. Romanini 《Journal of Molecular Spectroscopy》2003,219(1):81-87

The high-resolution overtone spectrum of OCS has been recorded in the region of the ν₁+4ν₃ and 5ν₃ bands by intracavity laser absorption spectroscopy based on an optically pumped vertical external cavity surface emitting laser (VECSEL). The extremely weak ν₁+4ν₃ band at was found to be isolated. The 5ν₃ band at is accompanied by two weaker bands at 9933.53 and assigned to the 12⁰4-00⁰0 and 04⁰4-00⁰0 bands, respectively. In addition, the 01¹5-01¹0 hot band was detected together with the extremely weak band heads of the R branch of the 02^0,25-02^0,20 hot bands. Finally, the 5ν₃ band of the ¹⁶O¹²C³⁴S minor isotopomer, present in natural abundance in the sample, was also observed and rotationally analyzed. Effective state parameters could be retrieved by standard band-by-band rotational fitting of the line positions, leading to a typical rms of . The observed line positions were compared to the predictions of the global model described by Rhaibi et al. [J. Mol. Spectrosc. 191 (1998) 32-44]. In general, the agreement is excellent, close to the experimental uncertainty () thus confirming the high predictive ability of this effective Hamiltonian model. Weak but significant deviations up to were, however, identified for two rotational levels of the highly excited 2,16⁰,0 dark state, observed through a local interaction with the 00⁰5 state. In the case of the ¹⁶O¹²C³⁴S isotopomer, the predicted line wavenumbers of the 5ν₃ band were globally overestimated by about . The new data have been included in the corresponding global model, leading to almost unchanged values of the molecular parameters and a statistical agreement with the experiment.     

12.

High-resolution infrared and theoretical study of the fundamental bands ν₆, ν₇, ν₉ and ν₁₃ of 1,2,3-thiadiazole     

F. Hegelund  R. Wugt Larsen  P. Melec 《Journal of Molecular Spectroscopy》2008,250(1):8-19

The Fourier transform gas-phase IR spectrum of 1,2,3-thiadiazole, C₂H₂N₂S, has been recorded with a resolution of ca. 0.003 cm⁻¹ in the 700-1100 cm⁻¹ spectral region. Four fundamental bands ν₆(A^/; 1101.8 cm⁻¹), ν₇(A^/; 1038.8 cm⁻¹), ν₉(A^/, 858.9 cm⁻¹), and ν₁₃(A^//; 746.2 cm⁻¹) have been analyzed using the Watson model in A-reduction. Two additional bands, ν₈ (A^/; 894.6 cm⁻¹) and ν₁₂(A^//; 881.2 cm⁻¹) were assigned by their weak Q-branches. Ground state rotational and quartic centrifugal distortion constants as well as upper state spectroscopic constants have been obtained from fits. A number of weak global and local interactions are present in the bands. The resonances identified were qualitatively explained by Coriolis type perturbations with neighboring levels. Ground state rotational and quartic centrifugal distortion constants, anharmonic frequencies, and vibration-rotational α-constants predicted by quantum chemical calculations using a cc-pVTZ basis and B3LYP methodology, have been compared with the present experimental data, where there is generally good agreement.     

13.

Pionic K_α X-ray energy and linewidth IN ²⁰Ne and ²²Ne     

B.H. Olaniyi  G.A. Beer  A. Fry  J.A. Macdonald  G.R. Mason  A. Olin  R.M. Pearce  P.R. Poffenberger 《Nuclear Physics A》1982,384(3):345-352

We have measured the energies and linewidths of the pionic K_α X-rays for ²⁰Ne and ²²Ne using a natural liquid-neon target. The results are

	Ground	$\text{ν}{}_5$
μ (D)	1.653 511 (29)	1.658 514 (23)
α (Å3)	?0.77 (32)	?0.58 (48)

     

14.

Structural and superconductivity study on α-FeSe_x     

Zhaofei Li  Jun Tang  Masanori Watahiki 《Journal of Physics and Chemistry of Solids》2010,71(4):495-1635

We have successfully synthesized the α-FeSe_x binary tetragonal superconductors with nominal composition of FeSe_x (x=0.6-1.0) via conventional solid state reactions between Fe and Se sealed in quartz tubes. Fe and β-FeSe are the most commonly seen impurities in this binary system. A low-temperature annealing at 400 °C is found to be crucial to remove β-FeSe, which is the thermodynamic stable phase with hexagonal symmetry. For all the samples of FeSe_x, superconductivity is confirmed by magnetic measurements as well as resistivity measurements with their T_c at around 8 K. We noticed that their T_c does not vary with the different nominal Se amount. High-resolution synchrotron X-ray diffraction analysis revealed that the unit cell parameters of all these samples do not change within the error range, and their structure only tolerate the same very small amount of Se deficiency. Based on this study, we concluded that the α-FeSe_x superconductor only exist in a very narrow deficiency range.     

15.

A correlation between the two ratios γ/χ(0) and |J_m|/T_K in Kondo system     

N. Hebablia 《Journal of magnetism and magnetic materials》2009,321(17):2523-2527

Using the approach based on molecular field calculations for resonant level model; a close relationship between the two ratios γ/χ(0) and |J_m|/T_K is obtained. Where γ represents the electronic contribution in the specific heat, χ(0) is the susceptibility at zero temperature, J_m is the molecular field parameter and T_K is the Kondo temperature.     

16.

The high-resolution infrared spectrum of thiophene between 600 and 1200 cm: A spectroscopic and theoretical study of the fundamental bands ν₆, ν₇, ν₁₃, and the c-Coriolis interacting dyad ν₅, ν₁₉     

F. Hegelund  R. Wugt Larsen 《Journal of Molecular Spectroscopy》2008,247(1):100-114

The Fourier transform infrared spectrum of gaseous thiophene, C₄H₄S, has been recorded in the 600-1200 cm⁻¹ spectral region with a resolution of ca. 0.0030 cm⁻¹. Five fundamental bands ν₁₃ (B₁, 712.1 cm⁻¹), ν₇ (A₁; 840.0 cm⁻¹), ν₆ (A₁; 1036.4 cm⁻¹), ν₅ (A₁; 1081.5 cm⁻¹) and ν₁₉ (B₂; 1084.0 cm⁻¹) have been analysed by the standard Watson model (A-reduction). Ground state rotational and quartic centrifugal distortion constants have been obtained from a simultaneous fit of ground state combination differences from four of these bands and previous microwave transitions. Upper state spectroscopic constants have been obtained for all five bands from single band fits using the Watson model. A strong c-Coriolis resonance perturbs the close lying ν₅ and ν₁₉ bands. We have analysed this dyad system by a model including first and second order Coriolis resonance using the theoretically predicted Coriolis coupling constant . From this analysis we locate the previously unobserved ν₁₉ band at 1083.969 cm⁻¹. The rotational constants, ground state quartic centrifugal distortion constants, anharmonic frequencies, and vibration-rotational constants (α-constants) predicted by quantum chemical calculations using a cc-pVTZ basis with B3LYP methodology, are compared with the present experimental data, where there is generally good agreement. A complete set of anharmonic frequencies and α-constants for all fundamental levels of the molecule is given.     

17.

Line intensities of the: ν₃, 4ν₂, ν₁+ν₃, 3ν₁ and 2ν₁+2ν₂ bands of OCS molecule     

L. Régalia-Jarlot  A. HamdouniX. Thomas  P. Von der HeydenA. Barbe 《Journal of Quantitative Spectroscopy & Radiative Transfer》2002,74(4):455-470

     

18.

The ν₁, ν₄ and 3ν₆ bands of methyl chloride in the 3.4-μm region: Line positions and intensities     

C. Bray  A. Perrin  D. Jacquemart  N. Lacome 《Journal of Quantitative Spectroscopy & Radiative Transfer》2011,112(15):2446-2462

Methyl chloride (CH₃Cl) is one of the most abundant chlorine-containing molecules in the atmosphere. For this reason a recent update was performed in HITRAN in the 640-2600 cm⁻¹ region based on the line parameters generated in Nikitin et al. [Nikitin A, Champion JP, Bürger H. J Mol Spectrosc 2005;230:174-84] with the intensities scaled to existing experimental data. CH₃Cl has a rather strong signature around 3000 cm⁻¹ which was used recently by the Atmospheric Chemistry Experiment (ACE) satellite mission to produce the first study of the global distribution of methyl chloride in the upper troposphere and stratosphere. However, it was mentioned that the CH₃Cl line positions and intensities spectroscopic parameters are of very low quality in this spectral region in the public access HITRAN or GEISA databases. We present a complete update of the line positions and line intensities for the ν₁, ν₄, 3ν₆ bands of CH₃ ³⁵Cl and CH₃ ³⁷Cl in the 3.4 μm region. For this task, Fourier transform spectra have been recorded at high resolution at the Laboratoire de Dynamique, Interactions et Réactivité in France. Measurements of line positions and line intensities have been retrieved for both isotopologues ¹²CH₃ ³⁵Cl and ¹²CH₃ ³⁷Cl in the ν₁, ν₄, 3ν₆ bands. The theoretical model accounts for the interactions coupling the (ν₁=1; ?=0), (ν₄=1; ?=±1) and (ν₆=3; ?=±1) energy levels, together with additional resonances involving several dark states.     

19.

Electronic and thermodynamic properties of α-Pu₂O₃     

Yong Lu  Yu Yang  Fawei Zheng  Ping Zhang 《Physics letters. A》2014

Based on density functional theory+U$\text{density functional theory}+U$ calculations and the quasi-annealing simulation method, we obtain the ground electronic state for α-Pu₂O₃ and present its phonon dispersion curves as well as various thermodynamic properties, which have seldom been theoretically studied because of the huge unit cell. We find that the Pu–O chemical bonding is weaker in α-Pu₂O₃ than in fluorite PuO₂, and subsequently a frequency gap appears between oxygen and plutonium vibration density of states. Based on the calculated Helmholtz free energies at different temperatures, we further study the reaction energies for Pu oxidation, PuO₂ reduction, and transformation between PuO₂ and α-Pu₂O₃. Our reaction energy results are in agreements with available experiment. And it is revealed that high temperature and insufficient oxygen environment are in favor of the formation of α-Pu₂O₃.     

20.

High resolution analysis of the ν₇ and ν₉ bands of DCOOH     

O.I. Baskakov  V.-M. Horneman 《Journal of Molecular Spectroscopy》2003,219(2):191-199

The 7¹ and 9¹ vibrational states of deuterated species of formic acid molecule DCOOH have been recorded by a FTIR spectrometer in the region 450- at a resolution of and a millimeter wave spectrometer. In the analysis microwave transitions from literature were used in addition to 14 835 assigned IR and 114 millimeter wave lines in the 7¹ and 9¹ vibrational states. The analysis resulted in band origins, rotational, centrifugal distortion, and eight interaction parameters of the Coriolis coupled 7¹ and 9¹ vibrational states. RMS deviation of the fit was for the IR data and the maximum values of J and K_a quantum numbers in the fit were 64, 28 and 64, 30 for 7¹ and 9¹ states, respectively.     

20Ne	22Ne
Neenergy (keV)	239.12±0.14	230.49±0.88
width (keV)	15.43±0.41	12.65±3.51

Absorption spectrum of trideuteromethane between 8 and 11.5 μm: Analysis of the ν3 and ν6 bands

The analysis of the absorption spectrum of ¹²CD₃H, previously reported for the region 1200–1400 cm^?1 concerned with the ν₅ band, is now extended to cover the region 872–1213 cm^?1 including the two bands ν₃ and ν₆. These are centered at 1004.553 and 1035.917 cm^?1, respectively, and strongly coupled by a Coriolis interaction. A formulation taking this interaction into account rigorously was used; as a result, the energies for the upper states v₃ = 1 and v₆ = 1 are derived as eigenvalues of an effective Hamiltonian

(J. Mol. Spectrosc.79, 31–46 (1980)). The fit of the upper-state constants based on 1434 observed transitions including J′ and K′ values up to 22 leads to a set of 22 significant values which reproduce the observed wavenumbers with a standard deviation of 0.007 cm^?1 close to the experimental uncertainties.     

Line shifts in the ν2, 2ν2, and ν4 bands of NH3 perturbed by O2

Pressure-induced line shift coefficients have been measured for more than 200 rovibrational lines of NH₃ perturbed by O₂ at room temperature (T = 295 K) in some branches of the ν₂, 2ν₂, and ν₄ bands. These lines with J values ranging from 1 to 13 are located in the spectral range 800-1800 cm⁻¹. Experiments were made with a high-resolution Fourier transform spectrometer. The treatment of vibration-rotation lines includes interference effects caused by the overlapping of lines. The O₂ pressure-induced shift coefficients have been derived from the non-linear least-squares multi-pressure fitting technique. The results illustrate a vibrational dependence of line shifts with vibrational quantum number. Most of the measured shifts are negative in the ν₄ band. They are positive for the ν₂ and 2ν₂ bands. The measured shift coefficients are compared with previous measurements and with those calculated from a semiclassical theory based upon the Robert-Bonamy formalism extended to the case of symmetric top molecule with inversion motion. The predictions are generally in satisfactory agreement with the experimental data. Analyses of measured and predicted results illustrate that these shifts mainly originate from the isotropic part of the intermolecular potential.     

High-resolution study of the ν1/ν5 and 2ν1/ν1+ν5 P-H stretching bands of PH2D

The P-H stretching bands ν₁/ν₅ and 2ν₁/ν₁+ν₅ were recorded using a Bruker 120 HR interferometer with a resolution of 0.0042 and 0.0088 cm⁻¹, respectively, and analyzed. From the fits 33 and 50, respectively, vibrational, rotational, centrifugal distortion, and resonance interaction parameters were obtained. These reproduce 668 and 497 rovibrational energies of the pairs of states ν₁/ν₅ and 2ν₁/ν₁+ν₅ with experimental accuracies, rms=0.00016 and , respectively. “Local mode” behavior of the PH₂ fragment is established and discussed in detail.     

The overtone spectrum of carbonyl sulfide in the region of the ν1+4ν3 and 5ν3 bands by ICLAS-VECSEL

The high-resolution overtone spectrum of OCS has been recorded in the region of the ν₁+4ν₃ and 5ν₃ bands by intracavity laser absorption spectroscopy based on an optically pumped vertical external cavity surface emitting laser (VECSEL). The extremely weak ν₁+4ν₃ band at was found to be isolated. The 5ν₃ band at is accompanied by two weaker bands at 9933.53 and assigned to the 12⁰4-00⁰0 and 04⁰4-00⁰0 bands, respectively. In addition, the 01¹5-01¹0 hot band was detected together with the extremely weak band heads of the R branch of the 02^0,25-02^0,20 hot bands. Finally, the 5ν₃ band of the ¹⁶O¹²C³⁴S minor isotopomer, present in natural abundance in the sample, was also observed and rotationally analyzed. Effective state parameters could be retrieved by standard band-by-band rotational fitting of the line positions, leading to a typical rms of . The observed line positions were compared to the predictions of the global model described by Rhaibi et al. [J. Mol. Spectrosc. 191 (1998) 32-44]. In general, the agreement is excellent, close to the experimental uncertainty () thus confirming the high predictive ability of this effective Hamiltonian model. Weak but significant deviations up to were, however, identified for two rotational levels of the highly excited 2,16⁰,0 dark state, observed through a local interaction with the 00⁰5 state. In the case of the ¹⁶O¹²C³⁴S isotopomer, the predicted line wavenumbers of the 5ν₃ band were globally overestimated by about . The new data have been included in the corresponding global model, leading to almost unchanged values of the molecular parameters and a statistical agreement with the experiment.     

High-resolution infrared and theoretical study of the fundamental bands ν6, ν7, ν9 and ν13 of 1,2,3-thiadiazole

The Fourier transform gas-phase IR spectrum of 1,2,3-thiadiazole, C₂H₂N₂S, has been recorded with a resolution of ca. 0.003 cm⁻¹ in the 700-1100 cm⁻¹ spectral region. Four fundamental bands ν₆(A^/; 1101.8 cm⁻¹), ν₇(A^/; 1038.8 cm⁻¹), ν₉(A^/, 858.9 cm⁻¹), and ν₁₃(A^//; 746.2 cm⁻¹) have been analyzed using the Watson model in A-reduction. Two additional bands, ν₈ (A^/; 894.6 cm⁻¹) and ν₁₂(A^//; 881.2 cm⁻¹) were assigned by their weak Q-branches. Ground state rotational and quartic centrifugal distortion constants as well as upper state spectroscopic constants have been obtained from fits. A number of weak global and local interactions are present in the bands. The resonances identified were qualitatively explained by Coriolis type perturbations with neighboring levels. Ground state rotational and quartic centrifugal distortion constants, anharmonic frequencies, and vibration-rotational α-constants predicted by quantum chemical calculations using a cc-pVTZ basis and B3LYP methodology, have been compared with the present experimental data, where there is generally good agreement.     

Pionic Kα X-ray energy and linewidth IN 20Ne and 22Ne

We have measured the energies and linewidths of the pionic K_α X-rays for ²⁰Ne and ²²Ne using a natural liquid-neon target. The results are

Structural and superconductivity study on α-FeSex

We have successfully synthesized the α-FeSe_x binary tetragonal superconductors with nominal composition of FeSe_x (x=0.6-1.0) via conventional solid state reactions between Fe and Se sealed in quartz tubes. Fe and β-FeSe are the most commonly seen impurities in this binary system. A low-temperature annealing at 400 °C is found to be crucial to remove β-FeSe, which is the thermodynamic stable phase with hexagonal symmetry. For all the samples of FeSe_x, superconductivity is confirmed by magnetic measurements as well as resistivity measurements with their T_c at around 8 K. We noticed that their T_c does not vary with the different nominal Se amount. High-resolution synchrotron X-ray diffraction analysis revealed that the unit cell parameters of all these samples do not change within the error range, and their structure only tolerate the same very small amount of Se deficiency. Based on this study, we concluded that the α-FeSe_x superconductor only exist in a very narrow deficiency range.     

A correlation between the two ratios γ/χ(0) and |Jm|/TK in Kondo system

Using the approach based on molecular field calculations for resonant level model; a close relationship between the two ratios γ/χ(0) and |J_m|/T_K is obtained. Where γ represents the electronic contribution in the specific heat, χ(0) is the susceptibility at zero temperature, J_m is the molecular field parameter and T_K is the Kondo temperature.     

The high-resolution infrared spectrum of thiophene between 600 and 1200 cm: A spectroscopic and theoretical study of the fundamental bands ν6, ν7, ν13, and the c-Coriolis interacting dyad ν5, ν19

The Fourier transform infrared spectrum of gaseous thiophene, C₄H₄S, has been recorded in the 600-1200 cm⁻¹ spectral region with a resolution of ca. 0.0030 cm⁻¹. Five fundamental bands ν₁₃ (B₁, 712.1 cm⁻¹), ν₇ (A₁; 840.0 cm⁻¹), ν₆ (A₁; 1036.4 cm⁻¹), ν₅ (A₁; 1081.5 cm⁻¹) and ν₁₉ (B₂; 1084.0 cm⁻¹) have been analysed by the standard Watson model (A-reduction). Ground state rotational and quartic centrifugal distortion constants have been obtained from a simultaneous fit of ground state combination differences from four of these bands and previous microwave transitions. Upper state spectroscopic constants have been obtained for all five bands from single band fits using the Watson model. A strong c-Coriolis resonance perturbs the close lying ν₅ and ν₁₉ bands. We have analysed this dyad system by a model including first and second order Coriolis resonance using the theoretically predicted Coriolis coupling constant . From this analysis we locate the previously unobserved ν₁₉ band at 1083.969 cm⁻¹. The rotational constants, ground state quartic centrifugal distortion constants, anharmonic frequencies, and vibration-rotational constants (α-constants) predicted by quantum chemical calculations using a cc-pVTZ basis with B3LYP methodology, are compared with the present experimental data, where there is generally good agreement. A complete set of anharmonic frequencies and α-constants for all fundamental levels of the molecule is given.     

The ν1, ν4 and 3ν6 bands of methyl chloride in the 3.4-μm region: Line positions and intensities

Methyl chloride (CH₃Cl) is one of the most abundant chlorine-containing molecules in the atmosphere. For this reason a recent update was performed in HITRAN in the 640-2600 cm⁻¹ region based on the line parameters generated in Nikitin et al. [Nikitin A, Champion JP, Bürger H. J Mol Spectrosc 2005;230:174-84] with the intensities scaled to existing experimental data. CH₃Cl has a rather strong signature around 3000 cm⁻¹ which was used recently by the Atmospheric Chemistry Experiment (ACE) satellite mission to produce the first study of the global distribution of methyl chloride in the upper troposphere and stratosphere. However, it was mentioned that the CH₃Cl line positions and intensities spectroscopic parameters are of very low quality in this spectral region in the public access HITRAN or GEISA databases. We present a complete update of the line positions and line intensities for the ν₁, ν₄, 3ν₆ bands of CH₃ ³⁵Cl and CH₃ ³⁷Cl in the 3.4 μm region. For this task, Fourier transform spectra have been recorded at high resolution at the Laboratoire de Dynamique, Interactions et Réactivité in France. Measurements of line positions and line intensities have been retrieved for both isotopologues ¹²CH₃ ³⁵Cl and ¹²CH₃ ³⁷Cl in the ν₁, ν₄, 3ν₆ bands. The theoretical model accounts for the interactions coupling the (ν₁=1; ?=0), (ν₄=1; ?=±1) and (ν₆=3; ?=±1) energy levels, together with additional resonances involving several dark states.     

Electronic and thermodynamic properties of α-Pu2O3

Based on density functional theory+U$\text{density functional theory}+U$ calculations and the quasi-annealing simulation method, we obtain the ground electronic state for α-Pu₂O₃ and present its phonon dispersion curves as well as various thermodynamic properties, which have seldom been theoretically studied because of the huge unit cell. We find that the Pu–O chemical bonding is weaker in α-Pu₂O₃ than in fluorite PuO₂, and subsequently a frequency gap appears between oxygen and plutonium vibration density of states. Based on the calculated Helmholtz free energies at different temperatures, we further study the reaction energies for Pu oxidation, PuO₂ reduction, and transformation between PuO₂ and α-Pu₂O₃. Our reaction energy results are in agreements with available experiment. And it is revealed that high temperature and insufficient oxygen environment are in favor of the formation of α-Pu₂O₃.     

High resolution analysis of the ν7 and ν9 bands of DCOOH

The 7¹ and 9¹ vibrational states of deuterated species of formic acid molecule DCOOH have been recorded by a FTIR spectrometer in the region 450- at a resolution of and a millimeter wave spectrometer. In the analysis microwave transitions from literature were used in addition to 14 835 assigned IR and 114 millimeter wave lines in the 7¹ and 9¹ vibrational states. The analysis resulted in band origins, rotational, centrifugal distortion, and eight interaction parameters of the Coriolis coupled 7¹ and 9¹ vibrational states. RMS deviation of the fit was for the IR data and the maximum values of J and K_a quantum numbers in the fit were 64, 28 and 64, 30 for 7¹ and 9¹ states, respectively.