Absolute wavenumber measurements of 1-0, 2-0, HF and 2-0, H35Cl,H37Cl absorption bands

Fourier absorption spectra of HCl and HF at room temperature permitted to measure 87 absolute wavenumbers. The absolute observed position of the P(6) line of the 1-0 band of HF is not in agreement with a recent heterodyne determination [3]. It is found equal to 110 725 739 ± 7.5 MHz.     

Absolute frequency measurements of the 0002-0000, 2001-0000, and 1201-0000 bands of N2O by heterodyne spectroscopy

The absolute frequencies of 39 lines in the 00⁰2-00⁰0, 20⁰1-00⁰0, and 12⁰1-00⁰0 bands of N₂O in the range 4300–4800 cm^?1 have been measured by heterodyne frequency techniques. The lines were each measured in Doppler-limited absorption, with a color-center laser as a tunable probe of the N₂O and two stabilized CO₂ lasers as reference frequencies. New rovibrational constants have been fitted to these measurements. Tables of calculated transition frequencies are given, with estimated absolute uncertainties as small as 10^?4 cm^?1. The pressure shifts of four lines have been measured, and the values fall within the range of 0 to ?2 MHz/kPa (0 to ?0.2 MHz/Torr).     

ThTiO_4~(-/0),Th_2TiO_6~(-/0)和ThTi_2O_6~(-/0)的电子结构和化学成键的密度泛函理论研究

本文采用B3LYP密度泛函理论方法,探究双核、三核掺杂钍氧簇体系ThTiO_4~(-/0)、Th_2TiO_6~(-/0)和ThTi_2O_6~(-/0)的几何构型、电子结构和化学成键等规律,并与等价电子体(TiO_2)-/0n(n=2,3)进行对比,研究掺杂效应对于掺杂体系的结构和成键等性质的影响.结果表明:掺杂钍氧簇与其等价电子体(TiO_2)-/0n(n=2,3)具有类似的键连方式.ThTiO_4~-中单电子占据的位置与Ti2O-4中单电子的所处位置类似,都是被两个金属原子共用,而Th_2 TiO_6~-,Th Ti_2O_6~-以及Ti_3O_6~-中的单电子均处于那个不含端氧的金属原子上.     

Rotation-vibration spectrum of HT: Line position measurements of the 1-0, 4-0, and 5-0 bands

Optoacoustic techniques have been used to determine the line positions of the 1-0 fundamental and 4-0 and 5-0 overtones of the HT (¹H³H) molecule with an accuracy of better than 0.01 cm⁻¹. Comparison with line positions predicted from ab initio calculations that include adiabatic, relativistic, radiative, and nonadiabatic corrections shows disagreement outside of the experimental uncertainties.     

Infra-red absorption bands 1-0, 2-0, 3-0 and 4-0 of the two isotopic species D79Br and D81Br of deuterium bromide

High resolution spectra of the 1-0, 2-0, 3-0, and 4-0 infra-red absorption bands of the two isotopic species of deuterium bromide have been recorded up to very high J values. The equilibrium molecular parameters obtained in the analysis fit the 267 observed lines within their experimental uncertainties, and give precise calculated wavenumbers for some observed chemical laser lines of these molecules.     

CP, T and/or CPT violations in the K^0 - \overline K^0 system

The possible violation of the CP, T and/or CPT symmetries in the system is studied from a phenomenological point of view. With this aim, we first introduce parameters which represent the violation of these symmetries in the mixing parameters and decay amplitudes in a convenient and well-defined way and, treating these parameters as small, derive formulas which relate them to the experimentally measured quantities. We then perform numerical analyses, with the aid of the Bell–Steinberger relation, to derive constraints on these symmetry-violating parameters, firstly paying particular attention to the results reported by the KTeV Collaboration and the NA48 Collaboration, and then with the results reported by the CPLEAR Collaboration as well taken into account. A case study, in which either CPT symmetry orT symmetry is assumed, is also carried out. It is demonstrated that the CP andT symmetries are violated definitively at the level of in decays and presumably at the level of in the mixing, and that the Bell–Steinberger relation helps us to establish that CP andT violations are definitively present in mixing and to testCPT symmetry to a level of . Received: 14 February 2000 / Revised version: 24 April 2000 / Published online: 8 September 2000     

The Lamb-dip spectrum of the J + 1 ← J (J = 0, 1, 3-8) transitions of HCN: The nuclear hyperfine structure due to H, C, and N

The pure rotational J + 1 ← J transitions, with J = 0, 1, 3-8, of H¹³CN have been observed in the millimeter- and submillimeter-wave region using the Lamb-dip technique to resolve the hyperfine structure due to H, ¹³C, and ¹⁴N. The present observations allow us to provide for the first time the spin-rotation constant of ¹³C and the spin-spin interaction constant S₁₂ (between H and ¹³C) as well as to remarkably improve the quadrupole coupling and spin-rotation constants of ¹⁴N. In addition, a good empirical estimation of C_I(H), based on ab initio calculations, has also been provided. Furthermore, our frequencies together with previous data permit to determine the most accurate ground state rotational parameters known up to now.     

Density functional theory study into the adsorption of CO2, H and CHx (x = 0-3) as well as C2H4 on α-Mo2C(0 0 0 1)

The structures and energetics of the chemisorbed CO₂, CH_x species and H as well as C₂H₄ on the α-Mo₂C(0 0 0 1) surface have been computed at the GGA-RPBE level of density functional theory. It is found that CO₂ adsorbs dissociately into CO and O, in agreement with the experimental finding. The adsorbed O, CH_x and H species prefer the site of three surface molybdenum atoms over a second layer carbon atom (V_C site). On the basis of the calculated adsorption energies of CH_x and H, the sequential dehydrogenation of CH₄ and the C/C coupling reaction of CH_x have been discussed.     

Measurements of pressure-induced shifts in the 1-0 and 2-0 bands of HF and in the 2-0 bands of H35Cl and H37Cl

Fourier absorption spectra of HCl and HF measured at room temperature and low pressures were found to show evidence of pressure-induced shifts of the spectral lines at gas pressures of only 10 torr. Self-induced shifts were measured for the HF 2-0 band and for the H³⁵Cl and H³⁷ 2-0 bands. There were also measured in the same spectra shifts in the HF 2-0 band due to HCl and shifts in both HCl bands due to HF, with indications of shift oscillation due to near-resonant dipole-dipole interactions between HCl and HF. Separate measurements were made of pressure-induced shifts in the HF 1-0 and 2-0 bands and in both isotopic HCl bands, using separately argon, neon, nitrogen and carbon dioxide as the perturbing gases.     

Absorption profiles of HCl for the J = 1-0 rotational transition: Foreign-gas effects measured for N2, O2, and Ar

Line profiles of the J = 1-0 transition of the hydrogen chloride, H³⁵Cl and H³⁷Cl isotopomers, were measured with a BWO-based submillimeter-wave spectrometer at AIST in real form: three hyperfine transitions for each isotopomer, i.e., total six lines at 625 and 626 GHz. The effect of foreign gases on the broadening and shift was determined for N₂, O₂, and Ar. The modified Voigt function was applied as the line shape function for preliminary analysis, where the collisional-narrowing effect was clearly observed. In the final analysis, we applied the Galatry function and determined the integral intensity, line center position, Lorentzian width, and contraction parameter for each absorption line. The magnitudes of the foreign-gas pressure-broadening coefficients decrease in order of N₂, O₂, and Ar. The line-shift coefficients were clearly observed, the magnitudes of which decrease in order of Ar, O₂, and N₂. The pressure dependence of contraction parameter was determined, although with poor precision.     

0-π oscillations in nanostructured Nb/Fe/Nb Josephson junctions

The physics of the π phase shift in ferromagnetic Josephson junctions may enable a range of applications for spin-electronic devices and quantum computing. We investigate transitions from “0” to “π” states in Nb/Fe/Nb Josephson junctions by varying the Fe barrier thickness from 0.5 nm to 5.5 nm. From magnetic measurements we estimate for Fe a magnetic dead layer of about 1.1 nm. By fitting the characteristic voltage oscillations with existing theoretical models we extrapolate an exchange energy of 256 meV, a Fermi velocity of 1.98 ×10⁵ m/s and an electron mean free path of 6.2 nm, in agreement with other reported values. From the temperature dependence of the I_CR_N product we show that its decay rate exhibits a nonmonotonic oscillatory behavior with the Fe barrier thickness.     

Density functional study of TaSin (n = 1-3, 12) clusters adsorbed to graphene surface

A plane-wave density functional theory (DFT) calculations have been performed to investigate structural and electronic properties of TaSi_n (n = 1-3, 12) clusters supported by graphene surface. The resulting adsorption structures are described and discussed in terms of stability, bonding, and electron transfer between the cluster and the graphene. The TaSi_n clusters on graphene surface favor their free-standing ground-state structures. Especially in the cases of the linear TaSi₂ and the planar TaSi₃, the graphene surface may catalyze the transition of the TaSi_n clusters from an isomer of lower dimensionality into the ground-state structure. The adsorption site and configuration of TaSi_n on graphene surface are dominated by the interaction between Ta atom and graphene. Ta atom prefers to adsorb on the hollow site of graphene, and Si atoms tend to locate on the bridge site. Further, the electron transfer is found to proceed from the cluster to the surface for n = 1 and 2, while its direction reverses as n > 2. For the case of TaSi, chemisorption is shown to prevail over physisorption as the dominant mode of surface-adsorbate interaction by charge density analysis.