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.     

Spin-triplet superconductivity in UNi(2)Al(3) revealed by the (27)Al Knight shift measurement

We report (27)Al Knight shift ( (27)K) measurement on a single-crystal UNi(2)Al(3) that reveals a coexistence of superconductivity and a spin-density-wave (SDW) type of magnetic ordering ( T(SDW) = 4.5 K). The spin part of (27)K, (27)K(s), does not change down to 50 mK across the superconducting (SC) transition temperature T(c) approximately 0.9 K. In contrast with the isostructural compound UPd(2)Al(3) ( T(c) approximately 2 K), which was identified to be a spin-singlet d-wave superconductor, the behavior of (27)K strongly supports that UNi(2)Al(3) , like UPt(3) and Sr(2)RuO(4), belongs to a class of spin-triplet SC pairing state superconductors.     

The Rotational Spectra, Structure, Internal Dynamics, and Electric Dipole Moment of the Argon-Ketene van der Waals Complex

Pulsed-beam Fourier transform microwave spectroscopy was used to observe and assign the rotational spectra of the argon-ketene van der Waals complex. Tunneling of the hydrogen or deuterium atoms splits the a- and b-type rotational transitions of H(2)CCO-Ar, H(2)(13)CCO-Ar, H(2)C(13)CO-Ar, and D(2)CCO-Ar into two states. This internal motion appears to be quenched for HDCCO-Ar where only one state is observed. The spectra of all isotopomers were satisfactorily fit to a Watson asymmetric top Hamiltonian which gave A=10 447.9248(10) MHz, B=1918.0138(16) MHz, C=1606.7642(15) MHz, Delta(J)=16.0856(70) kHz, Delta(JK)=274.779(64) kHz, Delta(K)=-152.24(23) kHz, delta(J)=2.5313(18) kHz, delta(K)=209.85(82) kHz, and h(K)=1.562(64) kHz for the A(1) state of H(2)CCO-Ar. Electric dipole moment measurements determined &mgr;(a)=0.417(10)x10(-30) C m [0.125(3) D] and &mgr;(b)=4.566(7)x10(-30) C m [1.369(2) D] along the a and b principal axes of the A(1) state of the normal isotopomer. A least squares fit of principal moments of inertia, I(a) and I(c), of H(2)CCO-Ar, H(2)(13)CCO-Ar, and H(2)C(13)CO-Ar for the A(1) states give the argon-ketene center of mass separation, R(cm)=3.5868(3) ?, and the angle between the line connecting argon with the center of mass of ketene and the C=C=O axis, θ(cm)=96.4 degrees (2). The spectral data are consistent with a planar geometry with the argon atom tilted toward the carbonyl carbon of ketene by 6.4 degrees from a T-shaped configuration. Copyright 2001 Academic Press.     

2-(4-氯代苯甲酰基)苯甲酸配合物光致发光研究

以Eu3+,Tb3+为中心离子,2-(4-氯代苯甲酰基)苯甲酸(HCBBA)为第一配体,邻菲咯啉(Phen)、三苯基氧膦(TPPO)、二苯亚砜(DPSO)为第二配体,合成了多种铕铽的二元和三元配合物,并测试其荧光效能,以研究配体的加入对中心离子发光强度的影响。结果表明,合成的配合物均发出Eu(Ⅲ)和Tb(Ⅲ)的特征荧光,但相对强度明显不同。在铕与2-(4-氯代苯甲酰基)苯甲酸根(CBBA)形成的配合物体系中,Phen和DPSO显示了较强的敏化作用,且Phen敏化效果更强,而TPPO则对配合物荧光有猝灭作用。在Tb-CBBA体系中,DPSO表现出很强的敏化作用, Phen和TPPO却对配合物荧光起猝灭作用,且TPPO猝灭效果更强。经红外推测,羧酸根均以双齿桥式与Eu3+和Tb3+配位;在3 200～3 600 cm-1出现水的弱的羟基的伸缩振动吸收峰,表明配合物中含有结晶水。     

Measurement of (1)J(NC') and (2)J(H(N))(C') couplings from spin-state-selective two-dimensional correlation spectrum.

A method for the measurement of (1)J(NC') and (2)J(H(N))(C') coupling constants from a simplified two-dimensional [(15)N, (1)H] correlation spectrum is presented. The multiplet components of the (1)J(NC') doublet in the indirect dimension and (2)J(H(N))(C') in the direct dimension are separated into two subspectra by spin-state-selective filters. Thus each subspectrum contains no more peaks than the conventional [(15)N, (1)H]-HSQC spectrum. Furthermore, the method for the measurement of (1)J(NC') and (2)J(H(N))(C') is designed to exploit destructive relaxation interference (TROSY). The results are verified against the measurements of (1)J(NC') from spin-state-selective [(13)C', (1)H] correlation spectra recorded with additional sequence described here.     

Near-Infrared Laser Spectroscopy of TiS: The b(1)Pi-X(3)Delta Transition

Laser-induced fluorescence spectrum of TiS in the 769-863 nm region has been recorded and analyzed. The TiS molecule was produced using the technique of laser vaporization/reaction with supersonic cooling. Twenty-one weak subbands have been assigned as being due to b(1)Pi-X(3)Delta, B(3)Pi(0)-X(3)Delta(1), and C(3)Delta-X(3)Delta transitions. Strong evidence shows that the b(1)Pi state is responsible for perturbing the v = 0, 1, and 2 levels of the C(3)Delta(1) subband. The molecular constants of the b(1)Pi state have been determined as follows: T(e) = 10 589.47 cm(-1), omega(e) = 542.14 cm(-1), omega(e)x(e) = 3.16 cm(-1), B(e) = 0.19568 cm(-1), and alpha(e) = 0.00085 cm(-1). The spin-orbit interaction between the b(1)Pi (v = 2 and 3) and C(3)Delta (v = 1 and 2) levels is discussed in terms of configuration interaction occurring between the b(1)Pi from the 11varsigma(1) 5pi(1) configuration and the (1)Pi from the 5pi(1) 1delta(1) configuration, and the C(3)Delta state from 12varsigma(1) 1delta(1) configuration. Copyright 2000 Academic Press.     

Magnetic order in hybrid frustrated magnets Gd(2-x)Tb(x)Ti2O7 (x = 0.2 and 0.5)

We report on the specific heat, magnetization and ac susceptibility measurements of single crystals of hybrid frustrated magnets Gd(1.8)Tb(0.2)Ti(2)O(7) and Gd(1.5)Tb(0.5)Ti(2)O(7). The analysis of experimental data revealed that, although partial replacing of the Gd(3+) ions by the Tb(3+) ions in the Gd(2)Ti(2)O(7) host lattice slightly enhances antiferromagnetic coupling, as inferred from the evolution of the paramagnetic Curie-Weiss temperature, the ordering temperature gradually decreases. Paramagnetic correlations introduced by the Tb(3+) ions cause this perturbation, altering the effective further neighbor interactions and destabilizing the ground state in Gd(2)Ti(2)O(7). In addition, the low-energy states of Gd(2-x)Tb(x)Ti(2)O(7) are suggested to possess a nature different from those in parent members Tb(2)Ti(2)O(7) and Gd(2)Ti(2)O(7). Finally, the frequency-dependent magnetic susceptibility behavior in Gd(1.5)Tb(0.5)Ti(2)O(7) is consistent with the formation of a spin-glass-like state indicating a pronounced slowing down of the dynamical response of the studied hybrid magnets.     

White organic light-emitting device with\ both phosphorescent and fluorescent emissive layers

This paper reports the fabrication of novel white organic light-emitting device（WOLED） by using a high efficiency blue fluorescent dye N-（4-（（E）-2-（6-（（E）-4-（diphenylamino）styryl）naphthalen-2-yl）vinyl）phenyl）oN- phenylbenzenamine （N-BDAVBi） and a red phosphoresecent dye bis （1-（phenyl） isoquinoline） iridium （III） acetylanetonate （Ir（piq）2（acac））. The configuration of the device was ITO/PVK：TPD/CBP： N-BDAVBi /CBP/ BALq： Ir（piq）2（acac）/BCP/Alq3/LiF：AL. By adjusting the proportion of the dopants （N-BDAVBi, Ir（piq）2（acac）） in the light-emitting layer, white light with Commission Internationale de l＇Eclairage （CIE） coordinates of （0.35, 0.35） and a maximum luminance of 25350cd/m2 were obtained external quantum and current efficiency of 6.78% and between the two light-emitting layers and using BCP at an applied voltage of 22V. The WOLED exhibits maximum 12cd/A respectively. By placing an undoped spacer CBP layer as hole blocking layer, the colour stabilization slightly changed when the driving voltage increased from 6 to 22 V.     

The High-Resolution FTIR Spectrum and Equilibrium Structure of Chloro(sulphido)boron

The FTIR spectrum of chloro(sulphido)boron, Cl-B&bond;S, has been recorded at 0.0035 cm(-1) resolution. The nu(3) bands of the isotopomers (35)Cl(11)B(32)S, (37)Cl(11)B(32)S, (35)Cl(11)B(34)S, (37)Cl(11)B(34)S, (35)Cl(10)B(32)S, (37)Cl(10)B(32)S, and (35)Cl(10)B(34)S have been analyzed to yield effective rotational and centrifugal distortion constants for the ground and a number of excited vibrational states. For the (35)Cl(11)B(32)S isotopomer the nu(1) band has also been analyzed. The rotational constants have been used to determine equilibrium bond lengths of 168.42(8) and 160.14(8) pm for the Cl-B and B-S bonds, respectively. Copyright 2000 Academic Press.     

The Ultraviolet Spectrum of the FeF Radical: A Study of the (6)Pi-X(6)Delta and (6)Phi-X(6)Delta Band Systems at 330 and 323 nm Respectively

Two band systems of FeF have been recorded at Doppler-limited linewidths by laser-induced fluorescence. The 330-nm system provided data for three subbands of the (0,0) band of the (6)Pi-X(6)Delta system and showed that levels of the (6)Pi(5/2) and (6)Pi(3/2) components are significantly perturbed. In the 323-nm system, the (0,0) band of the (6)Phi-X(6)Delta system was found to be overlapped by the (1,0) band of the (6)Pi-X(6)Delta system. Data were obtained for three subbands of the (1,0) (6)Pi-X(6)Delta system and for five subbands of the (0, 0) (6)Phi-X(6)Delta system. This work considerably extends the previous study by Pouilly et al. (B. Pouilly, J. Schamps, D. J. W. Lumley, and R. F. Barrow, J. Phys. B 11, 2281-2287 (1978)) because it is a higher resolution study with a lower temperature production of FeF by a continuous flow discharge method. The data recorded were combined with millimeter-wave data for FeF in the X(6)Delta state and fitted with an effective Hamiltonian to determine the major parameters for FeF in the X(6)Delta, (6)Pi, and (6)Phi electronic levels. Copyright 2001 Academic Press.     

First-principles study on the electronic structure and magnetism of layered oxyselenide La2Mn2Se2O3

The electronic structure and magnetism of layered oxyselenide La(2)Mn(2)Se(2)O(3) have been studied by using first-principles calculations within the generalized gradient approximation (GGA) and GGA + U methods. The G-type antiferromagnetic (AF) state is calculated to be the most stable phase among the various magnetic configurations of interest, irrespective of the choice of the functional used, which is in good agreement with the experiments. In contrast to La(2)Fe(2)Se(2)O(3) and La(2)Co(2)Se(2)O(3), in which the AF states show metallic behavior under the GGA method, we predict the ground state of La(2)Mn(2)Se(2)O(3) is a semiconductor with an indirect band gap of ～0.52 eV via the GGA calculations. This is closely related to a closed shell configuration and large exchange splitting (～3.5 eV) in the Mn 3d states. Moreover, the magnetic properties are also discussed in terms of the calculated Heisenberg spin exchange constants, suggesting that La(2)Mn(2)Se(2)O(3) is a strong two-dimensional magnetically frustrated system.     

产生医用放射性核素核数据的测量、理论计算与评价

简要介绍已广泛用于临床的^32P,^89Sr,^90Y,^103Pd,^125I,^131I,^137Cs,^153Sm,^186Re,^188Re,^192Ir和具有很大潜在使用可能性的^64Cu,^67Cu,^67Ga,^86Y,^105Rh,^111In,^114mIn,^124I,^149Pm,^166Ho,^169Yb,^177Lu,^211At,^213Bi,^225Ac 26个放射性核素利用反应堆或加速器或衰变的55种不同途径产生的核数据的测量、理论计算及数据可靠性的初步评价,以改善其在诊断和治疗医用中的安全性、有效性和科学性。The nuclear data measurements and preliminary evaluation as well as alculation for established and emerging 26 radionuclides produced in 55 ways by using reactor or accelerator or decay are briefly introduced in order to keep the safety and validity in medical therapeutic applications. The 11 established radionuclides are ^32P,^89Sr,^90Y,^103Pd,^125I,^131I,^137Cs,^153Sm,^186Re,^188Re,^192Ir and the 15 emerging radionuclides are 64Cu,^67Cu,^67Ga,^86Y,^105Rh,^111In,^114mIn,^124I,^149Pm,^166Ho,^169Yb,^177Lu,^211At,^213Bi,^225Ac.     

Practical choice of ¹H-¹H decoupling schemes in through-bond ¹H-{X} HMQC experiments at ultra-fast MAS

Three (1)H-(1)H homonuclear dipolar decoupling schemes for (1)H indirect detection measurements at very fast MAS are compared. The sequences require the following conditions: (i) being operable at very fast MAS, (ii) a long T(2)(') value, (iii) a large scaling factor, (iv) a small number of adjustable parameters, (v) an acquisition window, (vi) a low rf-power requirement, and (vii) a z-rotation feature. To satisfy these conditions a modified sequence named TIlted Magic-Echo Sandwich with zero degree sandwich pulse (TIMES(0)) is introduced. The basic elements of TIMES(0) consist of one sampling window and two phase-ramped irradiations, which realize alternating positive and negative 360° rotations of (1)H magnetization around an effective field tilted with an angle θ from the B(0) axis. The TIMES(0) sequence benefits from very large chemical shift scaling factors at ultra-fast MAS that reach κ(cs)=0.90 for θ=25° at ν(r)=80kHz MAS and only four adjustable parameters, resulting in easy setup. Long κ(cs)T(2)(') values, where T(2)(') is a irreversible proton transverse relaxation time, greatly enhance the sensitivity in (1)H-{(13)C} through-bond J-HMQC (Heteronuclear Multiple-Quantum Coherence) measurements with (1)H-(1)H decoupling during magnetization transfer periods. Although similar sensitivity can be obtained with through-space D-HMQC sequences, in which (13)C-(1)H dipolar interactions are recoupled, J-HMQC experiments incorporating (1)H-(1)H decoupling benefit from lower t(1)-noise, more uniform excitation of both CH, CH(2) and CH(3) moieties, and easier identification of through-bond connectivities.     

High-Resolution Laser Spectroscopy of YbCl: The A(2)Pi-X(2)Sigma(+) Transition

The A(2)Pi-X(2)Sigma(+) transition of (174)Yb(35)Cl and (172)Yb(35)Cl has been rotationally analyzed for the first time. Doppler-limited laser excitation spectroscopy with selective detection of fluorescence was used to obtain spectra of the 0-0 and 1-0 bands with a measurement accuracy of approximately 0.0035 cm(-1). Resolved fluorescence was used to record the 0-1, 0-2, and 0-3 bands and to unequivocally assign the rotational numbering, N, to the laser excitation spectra. In total, over 1300 line positions have been measured and assigned for each of the two isotopomers and employed in least-squares fits of molecular parameters. The principal results for the A(2)Pi state are A(e) = 1491.494(2) cm(-1) and R(e) = 2.4433(1) ?, and for the X(2)Sigma(+) state, R(e) = 2.4883(2) ? and gamma(e) = 4.59(2) x 10(-3) cm(-1). The interaction between the X(2)Sigma(+) and A(2)Pi states has been investigated and is shown to be the main contributor to the spin-rotation splitting in the ground state. Copyright 2000 Academic Press.     

Theoretical Study of Collision-Induced Double Transitions in CO(2)-X(2) (X(2) = H(2), N(2), and O(2)) Pairs

The double vibrational collision-induced absorptions CO(2) (nu(3) = 1) + X(2) (nu(1) = 1) <-- CO(2) (nu(3) = 0) + X(2) (nu(1) = 0), for X(2) = H(2), N(2), and O(2) are studied on the basis of quantum lineshapes computed using isotropic potentials and dipole-induced dipole functions. The linestrengths and energies of the vibration-rotation transitions are treated explicitly for X(2) and utilizing the HITRAN database for CO(2). From the frequency-dependent absorption profiles, the integrated absorption intensities are determined to be 7.2 +/- 1.2, 1.2 +/- 0.1, and 1.1 +/- 0.2 (10(-4) cm(-2) amagat(-2)) for the H(2), N(2), and O(2) collision partners, respectively. The integrated intensities for H(2) and N(2) agree well with previously measured and calculated results, while the value for O(2), which represents the first theoretical determination for this absorption, is approximately four times greater than the only experimental measurement (0.29 x 10(-4) cm(-2) amagat(-2)). Copyright 2001 Academic Press.     

Deuterium nuclear spin-lattice relaxation times and quadrupolar coupling constants in isotopically labeled saccharides

(13)C and (2)H spin-lattice relaxation times have been determined by inversion recovery in a range of site-specific (13)C- and (2)H-labeled saccharides under identical solution conditions, and the data were used to calculate deuterium nuclear quadrupolar coupling constants ((2)H NQCC) at specific sites within cyclic and acyclic forms in solution. (13)C T(1) values ranged from approximately 0.6 to 8.2 s, and (2)H T(1) values ranged from approximately 79 to 450 ms, depending on molecular structure (0.4 M sugar in 5 mM EDTA (disodium salt) in (2)H(2)O-depleted H(2)O, pH 4. 8, 30 degrees C). In addition to providing new information on (13)C and (2)H relaxation behavior of saccharides in solution, the resulting (2)H1 NQCC values reveal a dependency on anomeric configuration within aldopyranose rings, whereas (2)H NQCC values at other ring sites appear less sensitive to configuration at C1. In contrast, (2)H NQCC values at both anomeric and nonanomeric sites within aldofuranose rings appear to be influenced by anomeric configuration. These experimental observations were confirmed by density functional theory (DFT) calculations of (2)H NQCC values in model aldopyranosyl and aldofuranosyl rings.     

Self-diffusion of (31)Si and (71)Ge in relaxed Si(0.20)Ge(0.80) layers

Self-diffusion of implanted (31)Si and (71)Ge in relaxed Si(0.20)Ge(0.80) layers has been studied in the temperature range 730-950 degrees C by means of a modified radiotracer technique. The temperature dependences of the diffusion coefficients were found to be Arrhenius-type with activation enthalpies of 3.6 eV and 3.5 eV and preexponential factors of 7.5 x 10(-3) m(2) s(-1) and 8.1 x 10(-3) m(2) s(-1) for (31)Si and (71)Ge , respectively. These results suggest that, as in Ge, in Si(0.20)Ge(0.80) both (31)Si and (71)Ge diffuse via a vacancy mechanism. Since in Si(0.20)Ge(0.80) (71)Ge diffuses only slightly faster than (31)Si , in self-diffusion studies on Si-Ge (71)Ge radioisotopes may be used as substitutes for the "uncomfortably" short-lived (31)Si radiotracer atoms.     

Clean prediction of CP-violating processes psi, phi, and Gamma decay to KSKS and KLKL

The ratio of K(S)K(S) (K(L)K(L)) and K(L)K(L) production rates is calculated by considering K(0) - K(0) oscillation in J/psi --> K(0)K(0) decay. The theoretical uncertainty due to strong interaction in J/psi decay is completely canceled in the ratio; therefore, the absolute branching fractions of the CP-violating processes of J/psi --> K(S)K(S) and K(L)K(L) can be cleanly and model-independently determined in the case that J/psi K(S)K(L) decay is precisely measured. In the future tau-charm factory, the expected CP violating process of J/psi --> K(S)K(S) should be reached. It is important to measure J/psi to K(S)K(S) and K(S)K(L) decays simultaneously, so that many systematic errors will be canceled. More precise measurements are suggested to examine the predicted isospin relation in J/psi --> KK decays. All results can be extended to decays of other vector quarkonia, phi, psi(2S), and gamma(1S), etc.     

卟啉配合物-巯基棉体系分光光度法测定中药中铅、镉、铜

研究了卟啉与铅、镉、铜的反应及配合物的电子吸收光谱。结合巯基棉分离富集方法 ,将此金属卟啉配合物体系成功地应用于中药中微量铅、镉、铜的测定。方法简便 ,测定体系抗干扰的效果好 ,灵敏度高。实际样品测定的RSD在 3 3%～ 9 6 %之间。样品加标回收率在 90 %～ 1 0 3%之间。     

S(3)E-E.COSY methods for the measurement of (19)F associated scalar and dipolar coupling constants

A (1)H-(19)F spin state selective excitation (S(3)E) pulse sequence element has been applied in combination with (1)H homonuclear mixing to create E.COSY-type experiments designed to measure scalar J(HF2') and J(HH2') and residual dipolar D(HF2') and D(HH2') couplings in 2'-deoxy-2'-fluoro-sugars. The (1)H-(19)F S(3)E pulse sequence element, which resembles a simple INEPT sequence, achieves spin-state-selective correlation between geminal (1)H-(19)F spin pairs by linear combination of in-phase (19)F magnetization and anti-phase magnetization evolved from (1)H. Since the S(3)E sequence converts both (19)F and (1)H steady-state polarization into observable coherences, an approximately twofold signal increase is observed for fully relaxed (1)H-(19)F spin pairs with respect to a standard (1)H coupled (19)F 1D experiment. The improved sensitivity and resolution afforded by the use of (1)H-(19)F S(3)E E.COSY-type experiments for measuring couplings is demonstrated on the nucleoside 9-(2',3'-dideoxy-2'-fluoro-beta-D-threo-pentofuranosyl)adenine (beta-FddA) and on a selectively 2'-fluorine labeled 21mer RNA oligonucleotide.