基态TiH2分子的结构与分析势能函数

用密度泛函理论的B3lyp方法,Ti原子采用相对论有效实势(LanL2DZ)收缩价基函数,氢原子采用6-311 g**全电子基函数,对TiH2体系的结构进行优化计算.得到TiH2分子最稳态为C2v构型,电子状态为(C2v(X)3A2),平衡核间距,RTi-H=0.1789 nm,键角∠HTiH =123.365°,离解能:De=5.54216 eV.基态简正振动频υ(A1)=485.4150 cm-1,υ(B2)=1507.6533 cm-1,υ(A1)=1580.2361 cm-1.由微观过程的可逆性原理分析了分子的可能离解极限,并用多体项展式理论方法分别导出基态TiH2分子的势能函数,其等值势能面图准确地再现了TiH2分子的结构特征和离解能.由此讨论了TiH2分子反应的势能面静态特征.     

EMR and optical study of Mn2+ doped potassium trihydrogen selenite

The EMR study of Mn2+ doped potassium trihydrogen selenite is performed and the site of Mn2+ in the lattice is discussed. The zero field parameters providing good fit to the observed EMR spectra are estimated. The spin-Hamiltonian parameters g, A, B, D, and a are (2.0003 +/- 0.0002), (31 +/- 2) x 10(-4), (20 +/- 2) x 10(-4), (87 +/- 2) x 10(-4), and (-9 +/- 1) x 10(-4) cm(-1), respectively. The percentage of covalency of the metal-ligand bond is also determined. The optical absorption study suggests the lattice distortion in the crystal. The electron repulsion and crystal field parameters having good fit to the observed optical spectra are evaluated. The band positions are fitted with the Racah parameters (B and C), the cubic crystal field splitting parameters (Dq), and the Trees correction (alpha). The values of B, C, Dq, and alpha are 871, 2967, 670, and 76 cm(-1), respectively.     

呋喃甲酰基吡唑啉酮缩氨基硫脲配合物的合成、光谱表征及生物活性

合成了含硫席夫碱试剂1-苯基-3-甲基-4-(α-呋喃甲酰基)吡唑啉酮-5缩氨基硫脲(HL)及其Zn(Ⅱ),Cd(Ⅱ),Co(Ⅱ)配合物。元素分析及摩尔电导值表明新配合物的组成为[ZnL₂]·1.5H₂O,[CdL₂]·C₂H₅OH和[CoL₂]·H₂O。运用红外光谱、紫外光谱、核磁共振谱和磁矩, 对配合物进行了表征。抗菌实验表明配合物具有较强的抗菌生物活性。     

Search for the radiative decays B-->rhogamma and B0-->omegagamma

A search of the exclusive radiative decays B-->rho(770)gamma and B0-->omega(782)gamma is performed on a sample of about 84x10(6) BBmacr; events collected by the BABAR detector at the SLAC PEP-II asymmetric-energy e+e- storage ring. No significant signal is seen in any of the channels. We set upper limits on the branching fractions B of B(B0-->rho(0)gamma)<1.2 x 10(-6), B(B+-->rho+gamma)<2.1 x 10(-6), and B(B0-->omegagamma)<1.0 x 10(-6) at 90% confidence level (C.L.). Using the assumption that Gamma(B-->rhogamma)=Gamma(B+-->rho(+)gamma)=2 x Gamma(B0-->rho(0)gamma), we find the combined limit B(B-->rhogamma)<1.9 x 10(-6), corresponding to B(B-->rhogamma)/B(B-->K*gamma)<0.047 at 90% C.L.     

On the magnetic structure of PrMn2O5: a neutron diffraction study

The long-range magnetic ordering of PrMn(2)O(5) has been studied on polycrystalline samples from neutron diffraction and specific heat measurements. The onset of antiferromagnetic ordering is observed at T(N) ≈ 25 K. In the temperature interval 18 K < T < 25 K the magnetic structure is defined by the propagation vector k(1) = (1/2,0,0). Below 18 K, some additional magnetic satellites appear in the NPD patterns, which are indexed with k(2) = (0,0,1/2). Therefore, below 18 K the magnetic structure consists of two independent magnetic domains, defined by the propagation vectors k(1) and k(2). The magnetic structure of the k(1)-domain is given by the basis vectors (C(x),0,0) and (C(x)',0,0) for Mn(4h) and Mn(4f), respectively. In the k(2)-domain, the magnetic structure is defined by the basis vectors (0,0,G(z)) and (F(x)',G(y)',0) for Mn(4h) and Mn(4f), respectively. At T = 1.5 K, for the magnetic phase associated with k(1), the magnetic moments of the Mn atoms at the 4h and 4f sites are 1.82(7) and 1.81(6) μ(B), respectively; for the magnetic phase associated with k(2), the magnetic moments for the Mn(4h) and Mn(4f) atoms are 0.59(5) and 2.62(5) μ(B), respectively.     

Study of exclusive charmless semileptonic B decays and |Vub|

We study semileptonic B decay to the exclusive charmless states pi, rho/omega, eta, and eta;{'} using the 16 fb(-1) CLEO Upsilon(4S) data sample. We find B(B0-->pi-l+nu)=(1.37+/-0.15stat+/-0.11sys)x10(-4) and B(B0-->rho-l+nu)=(2.93+/-0.37stat+/-0.37sys)x10(-4) and find evidence for B+-->eta'l+nu, with B(B+-->eta'l+nu)=(2.66+/-0.80stat+/-0.56sys)x10(-4). From our B-->pilnu rate for q2>16 GeV2 and lattice QCD, we find |Vub|=(3.6+/0.4stat+/0.2syst-0.4thy+0.6)x10(-3) [corrected]     

Study of B Decays to Charmonium States: B-->eta(c)K and B --> chi(c0)K

In a sample of 9.66x10(6)B&Bmacr; pairs collected with the CLEO detector we make the first observation of B decays to an eta(c) and a kaon. We measure branching fractions B(B+-->eta(c)K+) = (0.69(+0.26)(-0.21)+/-0.08+/-0.20)x10(-3) and B(B degrees -->eta(c)K degrees ) = (1.09(+0.55)(-0.42)+/-0.12+/-0.31)x10(-3), where the first error is statistical, the second is systematic, and the third is from the eta(c) branching fraction uncertainty. From these we extract the eta(c) decay constant in the factorization approximation, f(eta(c)) = 335+/-75 MeV. We also search for B decays to a chi(c0) and a kaon. No evidence for a signal is found and we set 90% C.L. upper limits: B(B+-->chi(c0)K+)<4.8x10(-4) and B(B degrees -->chi(c0)K degrees )<5.0x10(-4).     

Evidence for B+-->J/psip(-)Lambda; and search for B0-->J/psip(-)p

We have performed a search for the decays B+-->J/psip(-)Lambda; and search for B0-->J/psip(-)p. in a data set of (88.9+/-1.0) x 10(6) Upsilon(4S) decays collected by the BABAR experiment at the PEP-II e(+)e(-) storage ring at the Stanford Linear Accelerator Center. Four charged B candidates have been observed with an expected background of 0.21+/-0.14 events. The corresponding branching fraction is (12(+9)(-6)) x 10(-6), where statistical and systematic uncertainties have been combined. The result can be interpreted as a 90% confidence level (C.L.) upper limit of 26 x 10(-6). We also find one B0 candidate, with an expected background of 0.64+/-0.17 events, implying a 90% C.L. upper limit of 1.9 x 10(-6).     

Multilayer mirror for x rays below 190 eV

La/B(4)C multilayers have been fabricated by magnetron sputtering for use as x-ray mirrors at energies below 190 eV, particularly for detection of boron K and alpha x rays at 183 eV, their performance has been compared with that of Mo/B(4)C multilayers, which are currently the best-performing multilayers for this energy range. Transmission electron microscopy and synchrotron soft-x-ray reflectometry were used to study the structural quality of the multilayers and their performance as x-ray mirrors. The results show a significant improvement of the peak reflectivity and the spectral purity, indicating that La/B(4)C has a high potential to replace Mo/B(4)C in many x-ray optical applications below 190 eV.     

Study of the rare decays B0-->D((*)+)(s)pi(-) and B0-->D((*)-)(s)K+

We report evidence for the decays B0-->D(+)(s)pi(-) and B0-->D(-)(s)K+ and the results of a search for B0-->D(*+)(s)pi(-) and B0-->D(*-)(s)K+ in a sample of 84 x 10(6) upsilon(4S) decays into BB pairs collected with the BABAR detector at the PEP-II asymmetric-energy e(+)e(-) storage ring. We measure the branching fractions B(B0-->D(+)(s)pi(-))=[3.2+/-0.9(stat)+/-1.0(syst)] x 10(-5) and B(B0-->D(-)(s)K+)=[3.2+/-1.0(stat)+/-1.0(syst)] x 10(-5). We also set 90% C.L. limits B(B0-->D(*+)(s)pi(-))<4.1 x 10(-5) and B(B0-->D(*-)(s)K+)<2.5 x 10(-5).     

Electronic structure and stability relations of CaF2 and NaCl phases in a Ti-H system

Calculations are made of the electronic structures of TiH_0.73 and TiH hydrides having a NaCl crystal structure and TiH_1.5, TiH_0.73, and TiH having a CaF₂ structure. Estimates of their superconductivity temperature indicate that this should be significantly higher for the stoichiometric NaCl phase compared to nonstoichiometric phases. The results are compared with the characteristics of the χ phase of titanium hydride TiH_0.73 which undergoes a superconducting transition at 4.3 K. Fiz. Tverd. Tela (St. Petersburg) 40, 195–197 (February 1998)     

Measurements of CP-violating asymmetries and branching fractions in B meson decays to eta'K

We present measurements of the branching fractions of the decays B+-->eta'K+ and B0-->eta'K0. For B0-->eta(')K(0)(S) we also measure the time-dependent CP-violation parameters S eta'(K(0)(S)) and C eta'(K(0)(S)), and for B+-->eta'K+ the time-integrated charge asymmetry A(ch). The data sample corresponds to 88.9 x 10(6) BB pairs produced by e(+)e(-) annihilation at the Upsilon(4S). The results are B(B+-->eta'K+)=(76.9+/-3.5+/-4.4) x 10(-6), B(B0-->eta'K0)=(60.6+/-5.6+/-4.6) x 10(-6), S eta'(K(0)(S))=0.02+/-0.34+/-0.03, C eta'(K(0)(S))=0.10+/-0.22+/-0.04, and A(ch)=0.037+/-0.045+/-0.011.     

Study of the decay B0(B- 0)-->rho+rho-, and constraints on the Cabibbo-Kobayashi-Maskawa angle alpha

Using a data sample of 89 x 10(6) Upsilon(4S)-->BB decays collected with the BABAR detector at the PEP-II asymmetric B Factory at SLAC, we measure the B0(B (0))-->rho(+)rho(-) branching fraction as [30+/-4(stat)+/-5(syst)]x10(-6) and a longitudinal polarization fraction of f(L)=0.99+/-0.03(stat)+0.04-0.03(syst). We measure the time-dependent-asymmetry parameters of the longitudinally polarized component of this decay as C(L)=-0.17+/-0.27(stat)+/-0.14(syst) and S(L)=-0.42+/-0.42(stat)+/-0.14(syst). We exclude values of alpha between 19 degrees and 71 degrees (90% C.L.).     

About isotope equilibrium between liquid and vapour phases

A new semi-empirical formula was devised for liquid-vapour fractionation at thermodynamic equilibrium, which is valid for the whole temperature range, i.e. from the freezing to the critical temperature, Tc. The new formula contains three parameters (A, B and C) only: 10(3) ln alpha = ((A/T2) - (B/T))(1-x)+ C((Tc-T)/(T2))X, where X is the ratio of saturated vapour pressure at temperature T to the critical pressure. Physical reasons for the above formula are presented. The following numerical values of the parameters have been obtained by fitting the above expression to the experimental data from literature: A=1.3781x10(6), B=1.8876x10(3), C=3655.8 for 18O/16O, and A=18.993x10(6), B=40.798x10(3), C=18405 for D/H isotope fractionation. In both cases, X was calculated from the Van der Waals semi-empirical formula for vapour pressure, which has only one crude parameter: X=exp(-3.3(Tc-T/(T)).     

Measurements of the branching fractions and bounds on the charge asymmetries of charmless three-body charged B decays

We present measurements of branching fractions and charge asymmetries for charmless B-meson decays to three-body final states of charged pions and kaons. The analysis uses 81.8 fb(-1) of data collected at the Upsilon(4S) resonance with the BABAR detector at the SLAC PEP-II asymmetric B Factory. We measure the branching fractions B(B+-->pi(+)pi(-)pi(+))=(10.9+/-3.3+/-1.6)x10(-6), B(B+-->K+pi(-)pi(+))=(59.1+/-3.8+/-3.2)x10(-6), and B(B+-->K+K-K+)=(29.6+/-2.1+/-1.6)x10(-6) and provide 90% C.L. upper limits for other decays. We observe no charge asymmetries for these modes.     

对甲苯偶氮水杨基荧光酮应用于大豆酶解液中钼的形态分布研究

研究了新试剂对甲苯偶氮水杨基荧光酮(MBASF)与钼(Ⅵ)显色反应,以建立水解液中钼的形态分布测定方法。在盐酸介质中,对MBASF与钼(Ⅵ)发生灵敏的显色反应,形成稳定的红色配合物。配合物表观摩尔吸光系数达1.54 L·mol-1·cm-1,在0～12 μg·(25 mL)-1范围内钼(Ⅵ)服从比耳定律。除常见金属离子外,蛋白、多肽和氨基酸均有高的允许量。大豆酶解液A经等电点沉淀法除去未水解蛋白后得溶液B,溶液B经D301R树脂吸附后,分别采用pH 3.6和9.0的缓冲液洗脱分离得溶液C和D;A,B,C和D溶液分别用于光度法测定总钼、水解钼、结合态钼(多肽和氨基酸螯合态钼)和游离钼的含量。     

Self-chemical ionization of diethylzinc

The self-chemical ionization of diethylzinc is examined by Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry and semiempirical molecular orbital calculations. Electron impact of diethylzinc neutral produces the radical cation, C(4)H(15)Zn(+) (m/z x 122), which reacts further with the neutral (C(2)H(5))(2)Zn to give the following product ions: Zn(+) (m/z x 64), C(2)H(5)Zn(+) (m/z x 93), C(4)H(9)Zn(+) (m/z x 121), C(4)H(11)Zn(2)(+) (m/z x 187), and C(6)H(15)Zn(2)(+) (m/z x 215). To determine the structure and pathways for production of these ions, monoisotopic (12)C(4)H(15)(64)Zn(+), (64)Zn(+) and (12)C(2)H(5)(64)Zn(+) were individually isolated and reacted with the neutral background. We also performed semiempirical molecular orbital calculations (ZINDO/1). The molecular orbital calculations and experimental data are consistent in predicting that the ethyl group on the diethylzinc cation carries the positive charge. Copyright 1999 John Wiley & Sons, Ltd.     

Observation of B(0)-->D((*)0)pp

The B meson decay modes B-->Dpp; and B-->D(*)pp; have been studied using 29.4 fb(-1) of data collected with the Belle detector at KEKB. The B;(0)-->D(0)pp; and B;(0)-->D(*0)pp; decays have been observed for the first time with branching fractions B(B;(0)-->D(0)pp;)=(1.18+/-0.15+/-0.16)x10(-4) and B(B;(0)-->D(*0)pp;)=(1.20(+0.33)(-0.29)+/-0.21)x10(-4). No signal has been found for the B+-->D(+)pp; and B+-->D(*+)pp; decay modes, and the corresponding upper limits at 90% C.L. are presented.     

Measurements of branching fractions and time-dependent CP-violating asymmetries in B --> eta'K decays

We present measurements of the B --> eta(')K branching fractions; for B(+) --> eta(')K(+) we measure also the time-integrated charge asymmetry Alpha(ch), and for B(0) --> eta(')K(0)(S) the time-dependent CP-violation parameters S and C. The data sample corresponds to 232 x 10(6) BB pairs produced by e(+)e(-) annihilation at the Upsilon (4S). The results are Beta(B --> eta(')K(+)) = (68.9 +/- 2.0 +/- 3.2) x 10(-6), Beta(B(0) --> eta(')K(0)) = (67.4 +/- 3.2) x 10(-6), Alpha(ch) = 0.033 +/- 0.028 +/- 0.005, S = 0.30 +/- 0.140 +/- 0.02, and C = -0.21 +/- 0.10 +/- 0.02, where the first error quoted is statistical and the second is systematic.     

新型筒状双层闪络板等离子体枪

提出了新型筒状双层闪络板等离子体枪及其驱动电路的设计方案。枪内层接脉冲高压,均布160个电弧点,每个电弧点由中心焊盘及填充TiH2粉末的外围凹槽组成,TiH2粉末用硅酸钠粘接于凹槽中;通过100Ω电阻连接每个高压焊盘与接地端,电极间隙中产生等离子体。通过放电实验得出:当由3 kV,20μF电容器驱动时,脉宽为1.5μs、幅值约150 A的电流通过枪,产生的等离子体密度为1013~1014cm-3,存在时间0.5μs,等离子体定向速率达到5 cm/μs。实验证明:该闪络板等离子体枪可靠性强,可重复产生均匀等离子体。