Absolute Differential Cross Sections for Elastic Scattering of Electrons from CO at Intermediate and High Energies

The additivity rule model together with the complex optical model potential correlated by the concept of bonded atoms, which considers the overlapping effect of electron clouds between two atoms in a molecule, is firstly employed to calculate the absolute differential cross sections for electrons scattered by carbon monoxide at intermediate and high energies at the Hartree-Fock level. A comparison of elastic differential cross section results, obtained by using the correlated complex optical model potential, with the available experimental data,shows a significant improvement over the uncorrelated ones. The differential cross sections obtained by using thecorrelated complex optical model potential are in very good agreement with the experimental data. It is shown that the additivity rule model together with the correlated complex optical model potential is suitable for the calculations of the absolute differential cross sections of e-CO scattering.     

30-3000eV的正电子被O2、H2O及CH4散射的总截面计算

使用可加性规则，在Hartree-Fock水平上计算了30-3000eV的正电子被三个分子（O2、H2O及CH4）散射的总截面。计算正电子被三个分子散射的总截面时，首次使用了被束缚原子概念修正过的复光学势（这一复光学势考虑了分子中两个原子间的电子云重叠效应）。将正电子被这三个分子散射的总截面计算结果与实验结果及其它理论计算结果进行了比较，结果显示出在30-3000eV内，文中的计算结果与实验结果及其它理论计算结果具有较好的一致性。因此，可加性规则与修正后的复光学势相结合，完全适用于正电子被分子散射的总截面的计算。     

BeC分子基态和低激发态光谱性质和解析势能函数

BeC是一个具有丰富低激发电子态的分子,本文基于动态权重完全活性空间自冾场方法获得的参考波函数,采用多参考组态相互作用方法对BeC分子进行高精度的从头计算,获得了BeC分子X~3Σ~-,A~3Π,b~1Δ,c~1Π和d~1Σ~+共5个电子态的势能曲线.为了获得精确的光谱结果,在计算中考虑了标量相对论效应修正,并把相互作用能外推至完全基组极限.在此基础上获得了这些态的光谱常数和偶极距,以及一些允许跃迁的跃迁偶极距、弗兰克-康登因子和辐射寿命.最后,通过扩展的Rydberg函数拟合获得了基态势能曲线精确的解析表达式.     

Ab initio calculation on accurate analytic potential energy functions and harmonic frequencies of c^3∑g^＋ and B^1-Пu states of dimer 7Li2

The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometries of c^3∑g^＋ and B^1-Пu states of dimer 7Li2 is made at numerous basis sets by using a symmetryadapted-cluster configuration-interaztion （SAC-CI） method in the Gaussian 03 program package. In this paper the difference of the equilibrium geometries obtained by SPES and by OPT is reported. The results obtained by SPES are found to be more reasonable than those obtained by OPT in full active space at the present SAC-CI level of theory. And the conclusion is attained that the cc-PVTZ is a most suitable basis set for these states. The calculated dissociation energies and equilibrium geometries are 0.8818 eV and 0.3090 nm for c^3∑g^＋ state, and 0.3668 eV and 0.2932 nm for B^1-Пu state respectively. The potential energy curves are calculated over a wide internuclear distance range from about 2.5α0 to 37α0 and have a least-squares fit into the Murrell-Sorbie function. According to the calculated analytic potential energy functions, the harmonic frequencies （We） and other spectroscopic data （ωeXe, Be and αe） are calculated. Comparison of the theoretical determinations at present work with the experiments and other theories clearly shows that the present work is the most complete effort and thus represents an improvement over previous theoretical results.     

2，3-二氨基萘荧光光度法测定楚雄地区糖尿病患者发硒含量

采用2,3-二氨基萘荧光光度法测定了楚雄地区糖尿病患者发硒含量,选取糖尿病患者50例,健康人群30例进行测定。结果表明,楚雄地区糖尿病患者发样中硒含量总体平均值为（0．3052±0．1263）μg/g,健康人群发样中硒含量总体平均值为（0．3345±0．1512）μg/g,糖尿病患者发样中硒含量明显低于健康人群,差异有统计学意义。     

片呐醇的绿色合成

综述了近年来片呐醇绿色合成研究的新进展,主要包括微波、超声波、固相合成、电合成、光化学合成等新技术、新试剂在该反应中的应用。     

基于香豆素骨架的重金属和过渡金属离子荧光探针的研究进展

按照对不同金属离子的识别归类总结了近五年来以香豆素为荧光基团的重金属和过渡金属离子(Cr3+,Cd2+,Pb2+和Hg2+;Fe3+,Co2+,Ni2+,Cu2+,Zn2+和Ag+)荧光探针的研究进展,并简要介绍了该类探针的设计、作用机理及应用,展望了该领域的发展趋势。     

AsO+同位素离子X2∑+和A2∏电子态的多参考组态相互作用方法研究

采用包含Davidson修正多参考组态相互作用(MRCI)方法结合价态范围内的最大相关一致基As/aug-cc-pV5Z和O/aug-cc-pV6Z, 计算了AsO⁺ (X²∑⁺)和AsO⁺(A²∏)的势能曲线. 利用AsO⁺离子的势能曲线在同位素质量修正的基础上, 拟合出了同位素离子⁷⁵As¹⁶O⁺和⁷⁵As¹⁸O⁺的两个电子态光谱常数. 对于X²∑⁺态的主要同位素离子⁷⁵As¹⁶O⁺, 其光谱常数R_e, ω_e, ω_ex_e, B_e和α_e分别为 0.15770 nm, 1091.07 cm^-1, 5.02017 cm^-1, 0.514826 cm^-1和0.003123 cm^-1; 对于A²∏态的主要同位素离子⁷⁵As¹⁶O⁺, 其T_e, R_e, ω_e, ω_ex_e, B_e和α_e分别为5.248 eV, 0.16982 nm, 776.848 cm^-1, 6.71941 cm^-1, 0.443385 cm^-1和0.003948 cm^-1. 这些数据与已有的实验结果均符合很好. 通过求解核运动的径向薛定谔方程, 找到了J=0时AsO⁺(X²∑⁺)和AsO⁺(A²∏)的前20个振动态. 对于每一振动态, 还分别计算了它的振动能级、转动惯量及离心畸变常数, 并进行了同位素质量修正, 得到各同位素离子的分子常数. 这些结果与已有的实验值非常一致. 本文对于同位素离子⁷⁵As¹⁶O⁺(X¹∑⁺), ⁷⁵As¹⁸O⁺(X¹∑⁺), ⁷⁵As¹⁶O⁺(A¹∏)和⁷⁵As¹⁶O⁺(A¹∏)的光谱常数和分子常数属首次报导.     

SO自由基X3∑-, a1△和A'3△电子态的光谱常数

采用内收缩多参考组态相互作用(MRCI)方法计算了SO自由基X³∑^-, a¹△和A^'3△电子态的势能曲线. 采用Davidson修正避免由于MRCI方法本身的大小一致性缺陷产生的误差. 进一步考虑了相对论修正和核价相关修正对势能曲线的影响. 相对论修正是利用二阶Douglas-Kroll 哈密顿近似在cc-pV5Z基组水平进行的;同时核价相关修正是在cc-pCVDZ基组水平进行的. 为了提高计算精度,利用两点能量外推法,将各能量外推至完全极限处,得到外推后的势能曲线,再对势能曲线进行拟合,得到各种水平下三个电子态的光谱常     

Stereodynamics of the O（^3p） with H： （D2） （v = O,j =O） reaction

Quasi-classical trajectory theory is used to study the reaction of O（3p） with H2 （D2） based on the ground 3A″ potential energy surface （PES）. The reaction cross section of the reaction O＋H2→＋OH＋H is in excellent agreement with the previous result. Vector correlations, product rotational alignment parameters （P2（j′. k）） and several polarizeddependent differential cross sections are further calculated for the reaction. The product polarization distribution exhibits different characteristics that can be ascribed to different motion paths on the PES, arising from various collision energies or mass factors.