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1.
The rovibrational spectrum of the N2-N2O van der Waals complex has been recorded in the N2O ν1 region (∼1285 cm−1) using a tunable diode laser spectrometer to probe a pulsed supersonic slit jet. The observed transitions together with the data observed previously in the N2O ν3 region are analyzed using a Watson S-reduced asymmetric rotor Hamiltonian. The rotational and centrifugal distortion constants for the ground and excited vibrational states are accurately determined. The band-origin of the spectrum is determined to be 1285.73964(14) cm−1. A restricted two-dimensional intermolecular potential energy surface for a planar structure of N2-N2O has been calculated at the CCSD(T) level of theory with the aug-cc-pVDZ basis sets and a set of mid-bond functions. With the intermolecular distance fixed at the ground state value = 3.6926 Å, the potential has a global minimum with a well depth of 326.64 cm−1 at θN2 = 11.0° and θN2O = 84.3° and has a saddle point with a barrier height of 204.61 cm−1 at θN2 = 97.4° and θN2O = 92.2°, where θN2(θN2O) is the enclosed angle between the N-N axis (N-N-O axis) and the intermolecular axis.  相似文献   

2.
We studied the effect of hydrostatic pressure (P) on the structural phase transitions and superconductivity in the ternary and pseudo-ternary iron arsenides CaFe2As2, BaFe2As2, and (Ba0.55K0.45)Fe2As2, by means of measurements of electrical resistivity (ρ) in the 1.8-300 K temperature (T) range, pressures up to 20 kbar, and magnetic fields up to 9 T. CaFe2As2 and BaFe2As2 (lightly doped with Sn) display structural phase transitions near 170 and 85 K, respectively, and do not exhibit superconductivity in ambient pressure, while K-doped (Ba0.55K0.45)Fe2As2 is superconducting for T<30 K. The effect of pressure on BaFe2As2 is to shift the onset of the crystallographic transformation down in temperature at the rate of ~−1.04 K/kbar, while shifting the whole ρ(T) curves downward, whereas its effect on superconducting (Ba0.55K0.45)Fe2As2 is to shift the onset of superconductivity to lower temperatures at the rate of ~−0.21 K/kbar. The effect of pressure on CaFe2As2 is first to suppress the crystallographic transformation and induce superconductivity with onset near 12 K very rapidly, i.e., for P<5 kbar. However, higher pressures bring about another phase transformation characterized by reduced-resistivity, and the suppression of superconductivity, confining superconductivity to a narrow pressure dome centered near 5 kbar. Upper critical field (Hc2) data in (Ba0.55K0.45)Fe2As2 and CaFe2As2 are discussed.  相似文献   

3.
Gd5(SixGe1−x)4, known for its giant magnetocaloric effect, also exhibits a colossal strain of the order of 10,000 ppm for a single crystal near its coupled first-order magnetic-structural phase transition, which occurs near room temperature for the compositions 0.41≤x≤0.575. Such colossal strain can be utilised for both magnetic sensor and actuator applications. In this study, various measurements have been carried out on strain as a function of magnetic field strength and as a function of temperature on single crystal Gd5Si2Ge2 (x=0.5), and polycrystalline Gd5Si1.95Ge2.05 (x=0.487) and Gd5Si2.09Ge1.91 (x=0.52). Additionally a giant magnetostriction/thermally induced strain of the order of 1800 ppm in polycrystalline Gd5Si2.09Ge1.91 was observed at its first order phase transition on varying temperature using a Peltier cell without the use of bulky equipment such as cryostat or superconducting magnet.  相似文献   

4.
Pressure-induced foreign-broadening lineshape parameters of the carbon dioxide rovibrational transitions belonging to the (30012)←(00001) overtone band near the 1.573 μm wavelength region are measured by using a tunable diode laser photoacoustic spectrometer. The spectroscopic analysis has concerned the first 11 lines of the R branch. For these lines, the air- and Ar-broadening coefficients are measured at room temperature (∼298 K). The measured broadening coefficients of all the transitions of 12C16O2 are compared with those given in the HITRAN04 database and former measurements with a different spectroscopic method. Agreements and discrepancies are underlined and briefly discussed. The recorded lineshapes are fitted with standard Voigt line profiles in order to determine the collisional broadening coefficient of carbon dioxide transitions.  相似文献   

5.
We studied the interaction between tri-methylaluminum (Al(CH3)3, TMA) molecules and their effect on TMA reactions with a fully OH-terminated Si (0 0 1) surface for initial aluminum oxide thin-film growth using density functional theory. The reaction between an adsorbed TMA and the surface produced a di-methylaluminum (-Al(CH3)2, DMA) group, and further reaction to a uni-methylaluminum (-AlCH3, UMA) group with energy barriers of 0.50 and 0.21 eV, respectively. A second TMA adsorbed near the already adsorbed TMA, DMA, or UMA group showed higher energy barriers (0.68-1.01 eV) for its reaction to produce a DMA group due to the interaction between them. Therefore, the fully OH-terminated Si (0 0 1) surface would be covered by the mixture of the adsorbed TMA and UMA groups at an intermediate surface temperature.  相似文献   

6.
Using a high-resolution tunable diode laser photoacoustic spectrometer, self-, N2 and O2 pressure broadening coefficients for the first 11 transitions of 12C16O2 in the R branch of the (30012) ← (00001) overtone band at the 6348 cm−1 have been revisited at room temperature (∼298 K). Air-broadening parameters have also been calculated from the N2 and O2 measurements. The dependence of the broadening on rotational quantum number m is discussed. The recorded lineshapes are fitted with standard Voigt line profiles in order to determine the collisional broadening coefficients of carbon dioxide transitions. The results are compared to our previous measurements and to the values reported in the HITRAN04 database and by other research group with a different spectroscopic technique.  相似文献   

7.
The rotational spectrum of HClO4 has been observed in selected regions between 51.7 and 870 GHz. The molecule is a near spherical rotor with a moderately low barrier to internal rotation. The spectrum is characterized by strong μa, R-branch groupings with B + C = 5276.78 MHz. Although there are no E torsional states, the R-branches show three distinct groups of lines. There is a relatively tight cluster of symmetric rotor like transitions with K = 3n, a rather regular progression of transitions with K = 3n + 2 to high frequency and a less regular group of transitions with K = 3n + 1 to low frequency. Because the molecule is nearly spherical, the energy as a function of K is dominated by the K dependent solutions of the Mathieu equation. This unusual energy level distribution gives rise to numerous anomalous splittings and shifts due to avoided crossings within the K stacks as well as widely scattered μb transitions. The fitting procedure will be described and the effective parameters will be presented. Rotational transitions of excited torsional states at and above the top of the barrier and the vt = 2-0 far infrared spectrum have been assigned. The dipole moment and the quadrupole coupling constants have been determined. Structural implications will be discussed.  相似文献   

8.
A high resolution (0.0018 cm−1) Fourier transform instrument has been used to record the spectrum of an enriched 34S (95.3%) sample of sulfur dioxide. A thorough analysis of the ν2, 2ν2 − ν2, ν1, ν1 + ν2 − ν2, ν3, ν2 + ν3 − ν2, ν1 + ν2 and ν2 + ν3 bands has been carried out leading to a large set of assigned lines. From these lines ground state combination differences were obtained and fit together with the existing microwave, millimeter, and terahertz rotational lines. An improved set of ground state rotational constants were obtained. Next, the upper state rotational levels were fit. For the (0 1 0), (1 1 0) and (0 1 1) states, a simple Watson-type Hamiltonian sufficed. However, it was necessary to include explicitly interacting terms in the Hamiltonian matrix in order to fit the rotational levels of the (0 2 0), (1 0 0) and (1 0 1) states to within their experimental accuracy. More explicitly, it was necessary to use a ΔK = 2 term to model the Fermi interaction between the (0 2 0) and (1 0 0) levels and a ΔK = 3 term to model the Coriolis interaction between the (1 0 0) and (0 0 1) levels. Precise Hamiltonian constants were derived for the (0 0 0), (0 1 0), (1 0 0), (0 0 1), (0 2 0), (1 1 0) and (0 1 1) vibrational states.  相似文献   

9.
A high-resolution (0.002 cm−1) infrared absorption spectrum of methylene fluoride-d2 (CD2F2) of the lowest fundamental mode ν4 in the region from 460 to 610 cm−1 has been measured on a Bruker IFS 120-HR Fourier transform infrared spectrometer. More than 3500 transitions have been assigned in this B-type band centered at 521.9 cm−1. The data have been combined with upper state pure rotational measurements in a weighted least-squares fit to obtain molecular constants for the upper state resulting in an overall standard deviation of 0.00018 cm−1. Accurate value for the band origin (521.9578036 cm−1) has been obtained and inclusion of transitions with very high J (?60) and Ka (?34) values has resulted in improved precision for sextic centrifugal distortion constants, in particular DK, HKJ, and HK.  相似文献   

10.
We report the synthesis of three new Yb-based compounds, Yb8Ag18.5Al47.5 (Yb8Cu17Al49-type, tetragonal tI74–I4/mmm), Yb2Pd2Cd (Mo2B2Fe-type, tetragonal tP10-P4/mbm) and Yb1.35Pd2Cd0.65 (MnCu2Al-type, cubic cF16–Fm3¯m). The crystal symmetry of these compounds has been determined and the complete structural characterisation carried out by single crystal and powder diffraction techniques. Two symmetry in-equivalent sites are available for the Yb ions in Yb8Ag18.5Al47.5 and Yb1.35Pd2Cd0.65. The 4f levels of the Yb ions are appreciably hybridised in Yb8Ag18.5Al47.5 and to a lesser extent in Yb2Pd2Cd as inferred from the magnetisation and heat capacity data. Signatures of heavy fermion behaviour are observed in the heat capacity data of Yb2Pd2Cd in which the heat capacity, C/T, increases at low temperatures attaining a value of ≈600 mJ/mol K2 at 1.8 K. The electrical resistivity of Yb2Pd2Cd follows a linear variation with temperature, T, between 1.4 and 5 K, thus indicating a possible non-Fermi liquid behaviour. In contrast, Yb ions are trivalent in Yb1.35Pd2Cd0.65 and order magnetically near 1.4 K.  相似文献   

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