Theoretical Study of the Collision-Induced Double Transition CO(2) (nu(3) = 1) + N(2) (nu(1) = 1) <-- CO(2) (nu(3) = 0) + N(2) (nu(1) = 0) at 296 K

A procedure is presented for the calculation of the double vibrational collision-induced absorption CO(2) (nu(3) = 1) + N(2) (nu(1) = 1) <-- CO(2) (nu(3) = 0) + N(2) (nu(1) = 0) on the basis of quantum lineshapes computed using an isotropic potential and dipole-induced dipole functions. The linestrengths and energies of the vibration-rotation transitions are treated explicitly for N(2), utilizing the HITRAN database for CO(2). The theoretical absorption profile is compared to recent experimental results. By narrowing the width of the individual lines contributing to the overall absorption profile relative to their values determined for N(2)-N(2) collision-induced absorption, excellent agreement between theory and experiment is obtained. Copyright 2000 Academic Press.     

First Observation of the nu(17)-nu(4) Difference Bands of Diborane (10)B(2)H(6) and (11)B(2)H(6)

An analysis of the nu(17)-nu(4) difference bands near 800 cm(-1) of two isotopic species, (10)B(2)H(6) and (11)B(2)H(6), of diborane has been carried out using infrared spectra recorded with a resolution of ca. 0.003 cm(-1). In addition, the nu(17) band of (10)B(2)H(6) has been recorded and assigned. Since this band in (11)B(2)H(6) had already been studied (R. L. Sams, T. A. Blake, S. W. Sharpe, J.-M. Flaud, and W. J. Lafferty, J. Mol. Spectrosc. 191, 331-342 (1998)), it was possible to derive precise energy levels and Hamiltonian constants for the 4(1) vibrational states of both isotopic species. Copyright 2000 Academic Press.     

The 2(3)Delta(g) State of (7)Li(2)

Using pulsed perturbation-facilitated optical-optical double resonance (PFOODR) spectroscopy, the 2(3)Delta(g) state of (7)Li(2) (electronic configuration (varsigma(g)2s) (4ddelta(g)), effective principal quantum number n* = 4.101) has been observed and assigned. Molecular constants and a RKR potential energy curve were obtained. The major molecular constants are Copyright 2000 Academic Press.     

The Perturbation between the G(1)Pi(g) and 2(1)Delta(g) States of (7)Li(2)

We have observed the rotational levels in the v = 2, 3, 5, 6, 7, and 8 vibrational manifolds of the 2(1)Delta(g) state of (7)Li(2) via the A(1)Sigma(+)(u) intermediate levels by DeltaLambda = 2 transitions. This violation of the DeltaLambda = 0, +/-1 selection rule is due to the interaction with the G(1)Pi(g) state. Band-by-band deperturbations of the G(1)Pi(g) approximately 2(1)Delta(g) (v(Pi), v(Delta)) = (11, 2), (12, 3), (15, 5), (16, 6), (18, 7), and (19, 8) bands have been performed. Deperturbed molecular constants and rotational-electronic interaction parameters are reported here. Copyright 2000 Academic Press.     

Rovibrational Intensities of the (00(0)3) <-- (10(0)0) Dyad Absorption Bands of (12)C(16)O(2)

Absolute line intensities of (12)C(16)O(2) are experimentally measured for the first time for the (00(0)3)(I) <-- (10(0)0)(II) band at 5687.17 cm(-1) and the (00(0)3)(I) <-- (10(0)0)(I) band at 5584.39 cm(-1). The spectra were obtained using a Bomem DA8 Fourier transform spectrometer and a 25-m base-path White cell at NASA-Ames Research Center. The rotationless bandstrengths at a temperature of 296 K and the Herman-Wallis parameters are S(0)(vib) = 6.68(30) x 10(-25) cm(-1)/(molecule/cm(2)); A(1) = 1.4(9) x 10(-4), and A(2) = -1.1(5) x 10(-5) for the (00(0)3)(I) <-- (10(0)0)(II) band and S(0)(vib) = 6.07(22) x 10(-25) cm(-1)/(molecule/cm(2)); A(1) = 5.2(1.5) x 10(-4) and A(2) = -4.0(7) x 10(-5) for the (00(0)3)(I) <-- (10(0)0)(I) band.     

CO2同位素分子16O12C16O, 16O12C17O, 16O13C17O配分函数研究

本文主要研究了CO2的三种同位素分子16O12C16O , 16O12C17O ,16O13C17O 70 K~6000 K的总内配分函数 (TIPS)。在总内配分函数的计算中, 转动配分函数的计算采用了McDowell的解析式法, 振动配分函数则采用了简谐振动近似(HOA)获得。最后通过将两配分函数乘积近似计算得出TIPS, 并将其70~3000 K的数据和HITRAN04数据进行了比较, 发现所得结果和数据库符合的较好, 且其误差可以近似看成一条直线。并通过对误差的拟合修订了高温区(3000~6000 K)的计算数据, 给出了在高温下的较为准确的TIPS值。     

The v(1)+v(3) Bands of the (16)O(17)O(16)O and (16)O(16)O(17)O Isotopomers of Ozone

Using 0.002 cm(-1) resolution Fourier transform absorption spectra of an (17)O enriched ozone sample, an extensive analysis of the v(1)+v(3) bands of the (16)O(17)O(16)O and (16)O(16)O(17)O isotopomers of ozone has been performed for the first time. The experimental rotational levels of the (101) vibrational states were satisfactorily reproduced using a Hamiltonian matrix that takes into account the observed rovibrational resonances. More precisely, for (16)O(17)O(16)O, as for the other C(2v)-type ozone isotopomers, it was necessary to account for the Coriolis type resonances linking the (101) rotational levels with the levels of the (200) and (002) vibrational states and the Darling-Dennison interaction coupling the levels of (200) with those of (002). For the C(s)-type isotopomer, namely (16)O(16)O(17)O, as for (16)O(16)O(18)O and (16)O(18)O(18)O, it proved necessary to also account for an additional DeltaK(a)&equals+/-2 resonance involving the rotational levels from (101) and (002) (J.-M. Flaud and R. Bacis, Spectrochimica Acta Part A 54, 3-16 (1998)). Using a Hamiltonian matrix which takes these resonances explicitly into account, precise vibrational energies and rotational and coupling constants were deduced, leading to the following band centers: v(0)(v(1)+v(3))=2078.3496 cm(-1) for (16)O(17)O(16)O and v(0)(v(1)+v(3))=2098.8631 cm(-1) for (16)O(16)O(17)O. Copyright 2001 Academic Press.     

Magnetoelectric effects in multiferroic Y-type hexaferrites Ba(0.3)Sr(1.7)CoxMg(2-x)Fe(12)O(22)

Y-type hexaferrites with tunable conical magnetic structures are promising single-phase multiferroics that exhibit large magnetoelectric effects. We have investigated the influence of Co substitution on the magnetoelectric properties in the Y-type hexaferrites Ba(0.3)Sr(1.7)CoxMg(2-x)Fe(12)O(22)(x = 0.0, 0.4, 1.0, 1.6). The spin-induced electric polarization can be reversed by applying a low magnetic field for all the samples. The magnetoelectric phase diagrams of BaBa(0.3)Sr(1.7)CoxMg(2-x)Fe(12)O(22) are obtained based on the measurements of magnetic field dependence of dielectric constant at selected temperatures. It is found that the substitution of Co ions can preserve the ferroelectric phase up to a higher temperature, and thus is beneficial for achieving single-phase multiferroics at room temperature.     

Torsional Splitting in the nu(5) Fundamental Infrared Band of CH(3)CD(3) and (13)CH(3)CD(3)

The nu(5) fundamental (C-C stretching) of CH(3)CD(3) shows a resolved torsional structure, caused by perturbations due mainly to the linear dependence of the torsional potential barrier on the normal coordinate Q(5). We were able to analyze this structure and to assign vibration-rotation transition wavenumbers for all five torsional components, classified according to the symmetry species of the G(18)((3)) extended molecular group. The torsional splitting pattern is qualitatively similar to that of a nondegenerate vibrational state with an even number of excited torsional quanta v(6). Explorative calculations show that the main perturber system should consist of the torsional components of the vibrational ground state correlating with v(6)=4 in the high barrier limit. The strength of the perturbation on the E(r0) torsional components of nu(5) increases rapidly with r, the E(40) component being the most affected. The observed transition wavenumbers can be reasonably fitted by a simplified model containing independent effective vibration-rotation parameters for the five different torsional components of nu(5), for both CH(3)CD(3) and (13)CH(3)CD(3). The trend of the determined values of the effective vibrational wavenumbers and rotational parameters over the torsional components supports the proposed vibration-torsion interaction mechanism, responsible for the observed torsional splittings. A strong anomaly observed in the rotational intensity distribution of nu(5) is discussed. Copyright 2001 Academic Press.     

Mn掺杂对La_(0.925)Pr_(0.925)Sr_(0.15)CuO_4磁性和超导电性的影响

La0.925Pr0.925Sr0.15Cu1-xMnxO4+y(LPSCMO)多晶样品采用传统的固相反应法制备.X射线衍射表明:LP-SCMO具有典型的空穴搀杂的T-214相的结构.磁化率测量显示:Mn掺杂在x≤0.05范围内具有超导转变;Tc随x的增大逐渐减小.对x≥0.10的样品,在低温区(大约10K)存在反铁磁转变,并且转变温度变化不大.对于x≥0.15的样品,在220K附近存在类似巨磁阻材料的铁磁性转变,并对其产生的机理进行了分析.     

N(2)-Broadening Coefficients in the nu(1) Band of (35)Cl(12)C(14)N

N(2)-broadening coefficients have been measured for 30 lines of cyanogen chloride ((35)Cl(12)C(14)N) at room temperature in the P and R branches of the nu(1) band, using a tunable diode-laser spectrometer. These lines, with J values ranging from 0 to 55, are located in the spectral range 694-736 cm(-1). The collisional widths are obtained by fitting the spectral lines with a Voigt and a Rautian profile. The broadenings coefficients of (35)ClCN-N(2) have also been calculated from a semiclassical theory involving the atom-atom Lennard-Jones model for the intermolecular potential in addition to electrostatic interaction. Copyright 2000 Academic Press.     

The (29)Si T(1) and T(2) NMR relaxation in porous paramagnetic material SiO(2)-MnO-Al(2)O(3)

The (29)Si spin-lattice relaxation in porous silica-based material 1, doped by ions Mn(2+) at a Si/Mn ratio of 3.5, is non-exponential, independent of magic-angle spinning (MAS) rates and governed by direct dipolar coupling between electron and nucleus where an electron relaxation time is estimated to be about 10(-8)s. In the absence of mutual energy-conserving spin flips (spin diffusion) in 1, the (29)Si T(2) time increases linearly with spinning rates. None was observed in diamagnetic porous system 2. The unexpected (29)Si T(2) dependence has been interpreted in terms of the large bulk magnetic susceptibility (BMS) effects. It has been shown that editing the (29)Si Hahn-echo MAS NMR spectra eliminates wide lines, belonging to (29)Si nuclei in the proximity of paramagnetic centers, and reduces the BMS broadenings in sideband patterns for nuclei remote from these centers.     

Multiple magnetic transitions in single crystals of Ce_(12)Fe_(57.5)As_(41) and La_(12)Fe_(57.5)As_(41)

Measurements of magnetic and transport properties were performed on needle-shaped single crystals of Ce_(12)Fe_(57.5)As_(41)and La_(12)Fe_(57.5)As_(41).The availability of a complete set of data enabled a side-by-side comparison between these two rare earth compounds.Both compounds exhibited multiple magnetic orders within 2-300 K and metamagnetic transitions at various fields.Ferromagnetic transitions with Curie temperatures of 100 and 125 K were found for Ce_(12)Fe_(57.5)As_(41)and La_(12)Fe_(57.5)As_(41),respectively,followed by antiferromagnetic type spin reorientations near Curie temperatures.The magnetic properties underwent complex evolution in the magnetic field for both compounds.An antiferromagnetic phase transition at about 60 K and 0.2 T was observed merely for Ce_(12)Fe_(57.5)As_(41).The field-induced magnetic phase transition occurred from antiferromagnetic to ferromagnetic structure.A strong magnetocrystalline anisotropy was evident from magnetization measurements of Ce_(12)Fe_(57.5)As_(41).A temperature-field phase diagram was present for these two rare earth systems.In addition,a logarithmic temperature dependence of electrical resistivity was observed in the two compounds within a large temperature range of 150-300 K,which is rarely found in 3D-based compounds.It may be related to Kondo scattering described by independent localized Fe 3d moments interacting with conduction electrons.     

Recording of second-harmonic index gratings in photorefractive (K(0.5) Na(0.5))(0.2) (Sr(0.75) Ba(0.25))(0.9) Nb(2)O(6) crystals

We propose and demonstrate a novel method for recording second-harmonic volume index gratings in photorefractive crystals. The fundamental component of the index grating is eliminated by means of a pi -phase shifted double-exposure process that uses the Mach-Zehnder interferometric technique. Experimental results for (K(0.5) Na(0.5)) (0.2)(Sr> (0.75)Ba (0.25))(0.9)Nb (2)O(6) crystals are presented and discussed.     

Methods for the measurement of (1)J(NCalpha) and (2)J(NCalpha) from a simplified 2D (13)C(alpha)-coupled (15)N SE-HSQC spectrum

Two methods for the measurement of (2)J(NCalpha) and (1)J(NCalpha) in (15)N/(13)C-labeled small and medium-size proteins are described. The current approach is based on simplified (13)C(alpha)-coupled (15)N HSQC spectra, where the two (2)J(NCalpha) doublets are separated into two subspectra corresponding to the alpha and beta spin states of the residue's own alpha carbon. The displacement of the two (2)J(NCalpha) doublets between the two subspectra provides an accurate value for (1)J(NCalpha). The alpha/beta filtration is achieved by taking the sum and difference of the recorded complementary in-phase and antiphase J-coupled spectra. J-multiplication is utilized in one of the proposed methods. In this method, an additional coupling evolution period, which is incremented in concert with t(1), is included in the pulse sequence making it possible to scale the peak-to-peak separation.     

Stability of (3)He(2)(4)He(n) and (3)He(3)(4)He(n) L=0 clusters

We have studied the stability of mixed (3)He/(4)He clusters in L=0 states by the diffusion Monte Carlo method, employing the Tang-Toennies-Yiu He-He potential. The clusters (3)He(4)He(N) and (3)He(2)(4)He(N) are stable for N>1. The lighter atoms tend to move to the surface of the cluster. The minimum number of 4He atoms able to bind three 3He atoms in a L=0 state is nine. Two of three fermionic helium atoms stay on the surface, while the third one penetrates into the cluster.     

Polarization and fundamental sensitivity of 39K(133Cs)-85Rb-21Ne co-magnetometers

The hybrid optical pumping spin exchange relaxation free(HOPSERF)atomic co-magnetometers make ultrahigh sensitivity measurement of inertia achievable.The wall relaxation rate has a big effect on the polarization and fundamental sensitivity for the co-magnetometer,but it is often neglected in the experiments.However,there is almost no work about the systematic analysis of the influence factors on the polarization and the fundamental sensitivity of the HOPSERF co-magnetometers.Here we systematically study the polarization and the fundamental sensitivity of 39K-85Rb-21Ne and 133Cs-85Rb-21Ne HOPSERF co-magnetometers with low polarization limit and the wall relaxation rate.The 21Ne number density,the power density and wavelength of pump beam will affect the polarization greatly by affecting the pumping rate of the pump beam.We obtain a general formula on the fundamental sensitivity of the HOPSERF co-magnetometers due to shot-noise and the fundamental sensitivity changes with multiple systemic parameters,where the suitable number density of buffer gas and quench gas make the fundamental sensitivity highest.The fundamental sensitivity 7.5355×10^-11 rad·s^-1·Hz^-1/2 of 133Cs-85Rb-21Ne co-magnetometer is higher than the ultimate theoretical sensitivity 2×10^-10 rad·s^-1·Hz^-1/2 of K-21Ne co-magnetometer.     

Estimate of B(B(over) -->Xgamma) at O(alpha(s)2)

Combining our results for various O(alpha[s]) corrections to the weak radiative B-meson decay, we are able to present the first estimate of the branching ratio at the next-to-next-to-leading order in QCD. We find B(B[over ]-->X[s]gamma)=(3.15+/-0.23) x 10(-4) for Egamma>1.6 GeV in the B[over ]-meson rest frame. The four types of uncertainties:nonperturbative (5%), parametric (3%), higher-order (3%), and m(c)-interpolation ambiguity (3%) have been added in quadrature to obtain the total error.