Elastic collisions of sulfur and hydrogen in their ground states at low temperatures and spectroscopic parameters of SH（X^2∏） radical

This paper constructs the interaction potential of the SH（X^2∏） radical by using the coupled-cluster singlesdoubles-approximate-triples theory combining the correlation-consistent quintuple basis set augmented with the diffuse functions, aug-cc-pV5Z, in the valence range. Employing the potential, it accurately determines the spectroscopic parameters. The present De, Re, ωe, ωeχe, ae and Be values are of 3.7767eV, 0.13424nm, 2699.846 cm^-1, 47.7055 cm^-1, 0.2639cm^-1 and 9.4414 cm^-1, respectively, which are in excellent agreement with those obtained from the measure- ments. A total of 19 vibrational states has been found when J = 0 by solving the radial SchrSdinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J = 0 are reported for the first time, which are in good accord with the experimental results. The total and various partial-wave cross sections are computed for the elastic collisions of sulfur and hydrogen in their ground states at low temperatures when two atoms approach each other along the SH（X^2∏） potential energy curve. Over the impact energy range from 1.0×10^-11 to 1.0×10^-4 a.u., eight shape resonances have been found in the total elastic cross sections. For each shape resonance, the resonant energy is accurately calculated. Careful investigations have pointed out that these resonances result from the 1 = 0, 1, 2, 3, 4, 6, 7, 8 partial-wave contributions.     

7Li2分子23Πu激发态的解析势能函数、振动能级及其转动惯量

使用Gaussian03程序包中的“对称性匹配簇-组态相互作用”方法、在0.13—2.0nm的核间距范围内利用6-311 G(d,p)基组对7Li2(23Πu)分子的势能曲线进行了计算,同时使用最小二乘法将计算结果拟合成了解析势能函数.利用拟合出的解析势能函数并结合Rydberg-Klein-Rees方法,计算了该态的谐振频率,进而计算了该态的其他光谱常数,分别为Te=3.6701eV,De=1.0764eV,Re=0.3000nm,ωe=285.69cm-1,ωeχe=1.8351cm-1,αe=0.00942cm-1和Be=0.5340cm-1,其中光谱常数Te,De,Re和ωe的值与文献值相符很好.以得到的解析势能函数为基础,通过求解双原子分子核运动的径向Schr dinger方程,发现J=0时7Li2(23Πu)分子存在67个振动态,求出了相应于每一振动态的振动能级、振动经典转折点及转动惯量.     

Ab initio calculations on the spectroscopic constants, vibrational levels and classical turning points for the 21∏u state of dimer 7Li2

The accurate dissociation energy and harmonic frequency for the highly excited 2^1Пu state of dimer ^7Li2 have been calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space. The calculated results are in excellent agreement with experimental measurements. The potential energy curves at numerous basis sets for this state are obtained over a wide internuclear separation range from about 2.4a0 to 37.0a0. And the conclusion is gained that the basis set 6-311＋＋G（d,p） is a most suitable one. The calculated spectroscopic constants De, Re, ωe, ωeχe, ae and Be at 6-311＋＋G（d,p） are 0.9670 eV, 0.3125 nm, 238.6 cm^-1, 1.3705 cm^-1, 0.0039 cm^-1 and 0.4921 cm^-1, respectively. The vibrational levels are calculated by solving the radial SchrSdinger equation of nuclear motion. A total of 53 vibrational levels are found and reported for the first time. The classical turning points have been computed. Comparing with the measurements, in which only the first nine vibrational levels have been obtained so far, the present calculations are very encouraging. A careful comparison of the present results of the parameters De and We with those obtained from previous theories clearly shows that the present calculations are much closer to the measurements than previous theoretical results, thus representing an improvement on the accuracy of the ab initio calculations of the potentials for this state.     

50-5000 eV电子被C4H8O, C5H10O2, C6H5CH3和C4H8O2散射的总截面

使用电子被C, H和O原子散射总截面的实验数据, 利用修正后的可加性规则计算了能量为50-5000 eV的电子被4个复杂大分子C4H8O, C5H10O2, C6H5CH3和C4H8O2散射的总截面, 并将计算结果与实验结果及其他理论计算结果进行了比较. 结果表明, 即使是在几十电子伏的入射能量下, 修正后的可加性规则计算出的总截面依然能与实验结果符合很好, 而使用未修正的可加性规则进行计算, 即使是在几百电子伏的入射能量下得到的总截面仍偏离实验值较远. 分析表明, 未修正的可加性规则计算得到的总截面在中低能区过大、随电子入射能量的增加而衰减太快的问题是由可加性规则本身引起的, 其实质是未考虑低能下分子内原子间的相互屏蔽对散射总截面的计算所带来的影响.     

基于一类SVM的综合导航系统信息故障检测方法

为了提高舰艇综合导航系统的可靠性,并考虑到系统准确建模和大量故障数据获取的困难性,提出了一种基于一类支持向量机的信息故障检测方法。该方法主要包括两个过程:第一个过程是根据实测数据,并利用一类支持向量机的分类原理和主元分析法对导航信息进行离线建模;第二个过程是结合主元分析法将该模型应用到实时的信息故障检测中。该方法不依赖于系统模型而且只需要正常的小样本数据对模型进行训练,具有简便易于实现的优点。仿真试验表明,该方法对导航系统的硬故障和软故障都具有较好的检测能力和较短的检测延迟时间,而且该方法对径向基核函数参数的变化具有较低的敏感性,避免了复杂的调参过程。     

Simulation study on terahertz vibrational absorption in liquid crystal compounds

The terahertz (THz) spectrum absorptions of nematic liquid crystal (LC) material, i.e. N-(p-methoxybenzylidene)-p-butylaniline (MBBA), and its relevant compounds are simulated in this paper by using the density functional theory (DFT) method. A strong absorptive frequency is located at 3.65 THz for the MBBA, which is in agreement with experimental data found in the literature. The result suggests that the DFT method is effective for dealing with the anisotropic nematic LC compounds.     

Mechanical model study of relationship of molecular configuration and multiphase in liquid crystal materials

A mechanical model of liquid crystals (LCs) is applied to study the polymorphism of homologous series of terphenyl compounds. With a semi-experimental molecular orbit method, we calculate the moment of inertia which represents the rotation state to describe the phase transition temperature obtained from experimental data. We propose a novel explanation of the phase sequence or polymorphism of LC materials using the two key parameters, the moment of inertia and critical rotational velocity. The effect of molecular polarity on the appearance of liquid crystalline is also discussed.     

曝光一定时单相机辐射测温范围的影响因素分析

针对单相机单波长测温和比色测温过程中测温范围较窄的问题,以单波长测温过程为基础,推导了相机传感器动态范围和工作波长对单相机测温范围影响的理论公式,并对波段选取过程中的影响因素进行了分析。理论分析结果表明：相机动态范围和波长的选取限制了一次曝光时测温范围的最大跨度值,在相机传感器唯一确定时,相机动态范围一定,根据波段选取原则选定工作波段,选定估计温度范围下限之后,由公式即可确定待测温度上限,再根据实际测温范围调整波段和估计测温下限;配合调节曝光及光圈,充分利用相机传感器的全动态范围,可实现单相机辐射测温法中宽温度范围的测量。此外,通过涡流加热实验和熔池温度场测量实验对上述影响因素进行验证,选取更优波长和更优曝光时间,可提高单次测温跨度至少40%,为单相机测温技术的具体实施提供技术参考。     

胆甾液晶掺杂活性层对有机太阳能电池性能的影响

以poly(3-hexylthiophene)(P3HT)为电子给体,indene-C60bisadduct(ICBA)为电子受体,通过掺杂不同浓度胆甾液晶氯化胆甾醇制备了有机体异质结太阳能电池.结果表明,适当浓度掺杂使器件的开路电压提高到了0.78 V,但短路电流密度却有所降低,填充因子几乎不变,能量转换效率提高了10%.利用X射线、光致发光、原子力显微镜及紫外-可见吸收光谱进行表征,发现液晶掺杂对活性层的结晶度、分子内部排列情况、薄膜表面形貌和光吸收特性等都有明显影响.     

有机半导体材料聚(3-己基噻吩)及[6,6]-苯基-C60丁酸甲酯在氯苯溶液中粒径研究

以聚(3-己基噻吩)(P3HT)为电子给体,[6,6]-苯基-C60丁酸甲酯(PCBM)为电子受体材料,制备了不同浓度活性层材料(P3HT:PCBM)的聚合物太阳能电池.通过对比电池性能参数,活性层表面形貌,进一步分析了氯苯溶剂中有机半导体材料的分散规律,并讨论了溶液温度和浓度对溶质粒径的影响,以及粒径大小对器件性能的影响.结果表明,溶液中溶质直径在4000 nm左右的粒子占有较大比例,溶液的浓度和温度对溶液中粒子的粒径有明显的影响,浓度较低时,溶质粒径受温度影响较大.相反,温度对高浓度溶液中的溶质粒径的影响作用减小.溶液浓度为12.67 mg/mL时,分散效果最好,具有最优的填充因子,浓度为19.00 mg/mL时,具有最优的短路电流和能量转换效率.