基态H和Br原子的低能弹性碰撞研究

利用分波法研究了低温及极低温下基态H和Br原子沿HBr(X1Σ+)分子相互作用势发生的弹性碰撞. 在1.0×10-11-1.0×10-3 a.u.的碰撞能区内通过数值求解原子-原子碰撞的薛定鄂方程, 计算了这一弹性碰撞的总截面和各分波截面, 讨论了各分波截面对总弹性截面的贡献. 结果表明在非常低的温度下这一弹性散射的总截面值很大、且几乎为一常数. 分析指出在极低能区内总弹性截面的形状主要由s分波截面的形状决定. 在总弹性截面上存在着2个较强的形状共振, 一个位于2.276×10-4 a.u., 另一个位于4.440×10-4 a.u. 计算表明前者主要来自于f和g分波的联合贡献, 后者主要来自于l = 5和l = 7分波的联合贡献. 虽然在f分波上还存在一个形状共振、且在直到l = 8的其它分波中也都存在强度不同的形状共振, 但它们都被淹没在较强的总弹性截面中. 同时计算还表明, 高于l = 10的分波对总弹性截面已无实质贡献.     

Theoretical investigations of spectroscopic parameters and molecular constants for electronic ground state of Cl2 and its isotopes

The potential energy curve of the Cl 2(X1Σg+) is investigated by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in combination with the largest correlation-consistent basis set, aug-cc-pV6Z, in the valence range. The theoretical spectroscopic parameters and the molecular constants of three isotopes, 35Cl2, 35Cl37Cl and 37Cl2, are studied. For the 35Cl2 (X1Σg+), the values of D0 , De , Re , ωe , ωeχe , αe and Be are obtained to be 2.3921 eV, 2.4264 eV, 0.19939 nm, 555.13 cm-1 , 2.6772 cm-1 , 0.001481 cm-1 and 0.24225 cm-1 , respectively. For the 35Cl37Cl(X1Σg+), the values of D0 , De , Re , ωe , ωeχe , αe and Be are calculated to be 2.3918 eV, 2.4257 eV, 0.19939 nm, 547.68 cm-1 , 2.6234 cm-1 , 0.00140 cm-1 and 0.23572 cm-1 , respectively. And for the 37C2 (X1Σg+), the values of D0 , De , Re , ωe , ωeχe , αe and Be are obtained to be 2.3923 eV, 2.4257 eV, 0.19939 nm, 540.06 cm-1 , 2.5556 cm-1 , 0.00139 cm-1 and 0.22919 cm-1 , respectively. These spectroscopic results are in good agreement with the available experimental data. With the potential of Cl2 molecule determined at the MRCI/aug-cc-pV6Z level of theory, the total of 59 vibrational states is predicted for each isotope when the rotational quantum number J equals zero (J = 0). The theoretical vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants are determined when J = 0, which are in excellent accordance with the available experimental findings.     

The instability conditions of a gas trapped in weak weakly interacting Fermi magnetic field

In this paper the analytical expression of free energy expressed by small parameter r of a weakly interacting Fermi gas trapped in weak magnetic field is derived by using `the maximum approximation' method and the ensemble theory. Based on the derived expression, the exact instability conditions of a weakly interacting Fermi gas trapped in weak magnetic field at both high and low temperatures are given. From the instability conditions we get the following two results. (1) At the whole low-temperature extent, whether the interactions are repulsive or attractive with (ɑn + 4\varepsilon_F/3) (n and \varepsilon _F denote the particle-number density and the Fermi energy respectively, ɑ= 4π a\hbar_F/ m, and a is s-wave scattering length) positive, there is a lower-limit magnetic field of instability; in addition, there is an upper-limit magnetic field for the system of attractive interactions with (ɑ n + \varepsilon_F/3) negative. (2) At the whole high-temperature extent, the system with repulsive interactions is always stable, but for the system with attractive interactions, the greater the scattering length of attractive interactions | a | is, the stronger the magnetic field is and the larger the particle-number density is, the bigger the possibility of instability in the system will be.     

双酸位SO42-/ZrO2-SiO2固载离子液体催化剂的构筑及性能

采用一步共缩合-水热法合成酸性载体SO₄^2-/ZrO₂-SiO₂,化学法接枝酸性离子液体磺酸功能化咪唑硫酸氢盐（[Ps-im]HSO₄）,构筑拥有Brönsted与Lewis双酸位的离子液体固载型催化剂SO₄^2-/ZrO₂-SiO₂-IL。采用X射线衍射、傅里叶红外、N₂吸附-脱附、X射线光电子能谱、热重以及透射电镜对催化剂的结构进行表征,结果表明：锆原子和酸性结构SO₄^2-被成功引入纯硅材料,所合成的载体具有一定酸性;离子液体成功固载于酸性介孔材料SO₄^2-/ZrO₂-SiO₂,且固载后的催化剂保持其介孔结构。以大豆油和甲醇的酯交换反应为探针,考察了SO₄^2-/ZrO₂-SiO₂-IL催化剂的催化性能。在反应温度为150℃、反应时间为4 h、催化剂量5%（w/w）、醇油物质的量之比为24：1的反应条件下,生物柴油的收率超过92%,且回收利用5次后,生物柴油的收率仍达86%。     

基于红外测温的异步电机定子温升传热反计算

现有的检测和诊断方法用于运行中的电机时效果并不理想。本文建立了异步电机定子绕组温升的红外检测传热反问题计算模型,通过使用红外手段监测电机外表面的温升,利用该模型可以计算出定子铁心内部的温升情况,从而可以判断电机的运行是否正常。计算结果与实验室实测结果进行了分析比较,验证了该模型的可靠性。     

用MRCI方法研究CS+同位素离子X2Σ+和A2Π态的光谱常数与分子常数

利用内收缩多参考组态相互作用方法和价态范围内的最大相关一致基aug-cc-pV6Z, 在0.05—0.60 nm的核间距范围内计算了CS⁺离子X²Σ+和A²Π态的势能曲线. 利用CS⁺离子的势能曲线并在同位素质量修正的基础上, 拟合出了X²Σ+和A²Π态的同位素离子^{1 关键词： 同位素识别 势能曲线 光谱常数 分子常数}     

基于BP神经网络的时间序列预测问题研究

分析指出了基于标准BP神经网络的时间序列预测问题存在的不足.根据基于BP神经网络的时间序列预测问题的特点,研究给出了一种以y=x作为传递函数的时间序列预测方法,经实例验证表明,给出的以y=x作为传递函数的时间序列预测方法较基于标准BP神经网络的时间序列预测方法具有较好的结果.     

Creation of ^174Yb Bose-Einstein Condensates in a Crossed FORT

Quantum degenerate gases of alkaline-earth-like atoms are unique systems used for quantum simulation, quantum computing and studies of quantum phase transitions. We report an all-optical formation of Bose Einstein eondensates of ytterbium atoms. About 106 atoms of ^174Yb are transferred to a far-off-resonance optical trap （FORT） and then cooled by evaporative cooling. Phase transition occurs at the critical temperature of 520 nK. A pure condensate containing approximately 2 × 10^4 atoms has been obtained in the crossed FORT, with an atomic peak density of -8 × 10^14 cm^-3. The condensate lifetime exceeds 1 s.     

强外电场作用下BN分子的结构与激发特性

采用密度泛函理论的B3LYP方法在6-311++g(d.p)水平上优化得到了BN分子轴向加不同外电场时的基态结构参数,包括键长、电偶极矩、电荷分布、前线轨道、红外光谱.计算结果表明,随着正向电场增加,分子结构参数与外电场强度有明显关联,并呈现不对称性.另外,在同样的基组下利用合时密度泛函理论方法研究了外电场对BN分子激发能和振子强度的影响.结果表明,电子跃迁光谱随正向电压的增加而呈现蓝移现象,但振子的强度与电场关联较为复杂,说明光谱强度易受外电场影响.     

基于准经典近似研究强磁场中高温费米气体的统计性质

基于准经典近似研究强磁场中高温费米气体的统计性质,给出系统的统计特征量的解析式,分析磁场和温度对统计性质的影响.结果显示,与低温情况比较,高温下的统计特征量不再振荡,与自由费米气体比较,磁场总是降低系统的总能,增加系统的化学势、热容量、熵、压强和稳定性;而且温度越高,磁场对总能及热容量的影响越弱,对化学势的影响越大.