射频阱中C^＋n（n=3,4,5）同O2的化学反应

利用激光溅射的方法，在射频离子阱中产生并囚禁了Ｃｎ＾＋（ｎ＝３，４，５）进而利用了子阱的质量选择存储和离子存储时间长等特点，在其中开展了Ｃ＾＋ｎ同Ｏ２的化学反应研究，得到了反应物的速率常数和反应产物分支比，根据热化学计算，分析了反应进行的主要通道。     

HCnS^＋和HSCn^＋（n=1～9）结构的ab initio研究

应用量子化学从头计算方法，在ＨＦ／６－３１Ｇ水平上，采用Ｂｅｎｙ优化法，优化了ＨＣｎＳ＾＋和ＨＳＣｎ＾＋（ｎ＝１￣９）两种同分异构簇离子的几何构型，计算了它们的电子总能量、相邻簇离子的能量差及其平均原子结合能。计算结果表明：ＨＣｎＳ＾＋比相应的ＨＳＣｎ＾＋稳定。计算结果还显示，无论是优化后的几何构型，还是各种能量值，均显示出明显的奇偶交替变化的趋势，ｎ为奇数的簇离子比相应的ｎ为偶数的簇离子稳定，这     

RhXVI—InXX离子n=4Complex跃迁谱线和振子强度的计算

对类锌等电子序列ＺｎＩ－ＳｎＸＸＩ离子ｎ＝４Ｃｏｍｐｌｅｘ组态的能级结构和组态相互作用进行了理论分析。通过分析ＨＸＲ方法理论计算值与实验值之差ΔＥ随Ｚｃ的变化关系，找出了用于最小二乘拟合计算的半经验拟合方式，用此公式预测了ＣｄＸＩＸ－ＩｎＸＸ离子ｎ＝４Ｃｏｍｐｌｅｘ中至今还没有实验值的部分能级。给出了４ｓ＾２－４ｓ４ｐ，４ｓ４ｐ－４ｓ４ｄ跃迁波长和相应的ＨＸＲ方法计算的振子强度，同时也对预测能级值     

NLin（n=8,10,12）簇分子电子结构性质的ABINITIO计算研究

在本文之中，我们应用精确的量子化学ＡＢＩＮＩＴＩＯ计算方法首次对ＮＬｉｎ（ｎ＝８，１０，１２）结构的稳定性，键的结合能等电子结构性质进行了理论研究。     

钠原子微团簇Nan（n=2—5）的振动特性

采用距离相关的紧密结合模型，对Ｎａｎ（ｎ＝２－５）的振动特性进行了分析。通过求解Ｈｅｓｓｉａｎ矩阵和对距离相关的紧密结合分子动力学轨道所作的速度自关联函数的福里叶变换分析，得到了这些钠原子微团簇的振动频率。对Ｎａ２和Ｎａ３，这两种计算方法和实验，和从头计算法的计算结果一致，并对Ｎａ４和Ｎａ５的振动频率作了预言。     

类氖锗基态到n＝3精细能级的碰撞激发强度

使用扭曲波方法计算了Ｇｅ￣（２２＋）从基态到ｎ＝３精细能级的碰撞强度，考察了不同组态以及相对论修正对碰撞强度的影响，并与平面波，库仑波和其它扭曲波方法计算的结果进行了比较。     

RhⅩⅥ─InⅩⅩ离子n＝4Complex跃迁谱线和振子强度的计算

对类锌等电子序列ＺｎⅠ－ＳｎⅩⅩⅠ离子ｎ＝４Ｃｏｍｐｌｅｘ组态的能级结构和组态相互作用进行了理论分析。通过分析ＨＸＲ方法理论计算值与实验值之差ΔＥ随Ｚｃ的变化关系，找出了用于最小二乘拟合计算的半经验拟合公式，用此公式预测了ＣｄⅩⅠⅩ－ＩｎⅩⅩ离子ｎ＝４Ｃｏｍｐｌｅｘ中至今还没有实验值的部分能级。给出４ｓ２－４ｓ４ｐ，４ｓ４ｐ－４ｓ４ｄ跃迁波长和相应的ＨＸＲ方法计算的振子强度，同时也对预测能级值的可靠性作了说明     

［NaXY」_2W_nMo_（6－n）O_（19）的~1HNMR和IR研究

本文对二种具有新奇结构的［ＮａＸＹ］２ＷｎＭｏ６－ｎＯ１９（Ⅰ．Ｘ＝ＤＢ１８Ｃ６，Ｙ＝ＣＨ３ＯＨ，ｎ＝４；Ⅱ．Ｘ＝ＤＢ２４Ｃ８，ｎ＝１）冠醚钼钨杂多酸超分子配合物进行了核磁共振和红外光谱测定，判定了谱图的归属并考察了结构与谱学参数之间的关系。     

Na原子高里德堡态的辐射寿命

用可调谐激光两步激发Ｎａ原子高激发发里德堡态布居，在光激发后施加脉冲电场测量激发态的场电离阈，利用阈值电场和延迟场电离方法测定了ｎｓ（ｎ＝２０～２４）和ｎｄ（ｎ＝１９～２３）态的寿命值，并与计算值进行了比较，对影响寿命的因素作了讨论。     

Li原子的高激发Stark态的反交叉计算

用一种势模型得出的零场状态下的波函数为基，用对角化矩阵元的方法计算了Ｌｉ原子主量子数ｎ＝１５－２２的Ｌｉ原子在电场中Ｓｔａｒｋ态能级的反交叉位置及其宽度，并且和其他人用ＣＡ波函数为基作的ｎ＝１５的计算进行了比较，发现符合得很好。在分析大量数据的基础上，给出了反交叉位置及其宽度和主量子数Ｎ的标度关系，这样的标度关系有助于得到更高激发态的一些信息。     

计算电子与原子Mg碰撞3^1S→3^1P跃迁散射截面

应用动量空间的耦合通道光学势方法计算了中等入射能量范围的电子与原子Ｍｇ的非弹性散射３１Ｐ的微分散射截面，１０个分立的通道和描述连续态激发的光学势被包括在这个计算中。在１０ｅＶ、２０ｅＶ和４０ｅＶ的计算结果与实验测量符合的非常好并表明包括连续态改进了大角度的微分散射截面。     

Hartree-Slater subshell photoionization cross-sections at 1254 and 1487 eV

The results of calculations of photoelectric cross-sections for the Kα lines of magnesium at 1254 eV and of aluminum at 1487 eV are presented. All of the subshell cross-sections are given for Z values up to 96. The calculations were carried out relativistically using the single-potential Hartree-Slater atomic model.     

Attenuation lengths of low-energy electrons in free-standing carbon films

Attenuation lengths for electrons passing through a free-standing 40-Å carbon film are reported for electron energies between 6 and 1200 eV. Attenuation lengths for inelastic scattering are found to decrease from approximately 20 Å at 1200 eV to 6 Å in a broad minimum at 40 eV and then to rise to 9 Å at 6 eV. The results are in satisfactory agreement with theory between 200 and 1200 eV where appropriate calculations are available.     

Parameter-free quasiparticle calculations for YH3

Electronic structure calculations for YH3 within the local density approximation result in a metallic ground state with the bands at the Fermi energy overlapping by more than 1 eV, whereas a band gap of 2.8 eV is deduced from optical experiments. Here, we report the results of parameter-free GW calculations which predict a fundamental gap of 1 eV. When we take into account electric dipole matrix elements a large optical gap of almost 3 eV is obtained. A combination of photoemission and inverse photoemission spectroscopy could test the prediction of a small fundamental band gap.     

Ab-initio calculations of electronic structure and optical properties of TiAl alloy

The electronic structures and optical properties of TiAl intermetallic alloy system are studied by the first-principle orthogonalized linear combination of atomic orbitals method. Results on the band structure, total and partial density of states, localization index, effective atomic charges, and optical conductivity are presented and discussed in detail. Total density of states spectra reveal that (near the Fermi level) the majority of the contribution is from Ti-3d states. The effective charge calculations show an average charge transfer of 0.52 electrons from Ti to Al in primitive cell calculations of TiAl alloy. On the other hand, calculations using supercell approach reveal an average charge transfer of 0.48 electrons from Ti to Al. The localization index calculations, of primitive cell as well as of supercell, show the presence of relatively localized states even above the Fermi level for this alloy. The calculated optical conductivity spectra of TiAl alloy are rich in structures, showing the highest peak at 5.73 eV for supercell calculations. Calculations of the imaginary part of the linear dielectric function show a prominent peak at 5.71 eV and a plateau in the range 1.1-3.5 eV.     

Surface states and negative electron affinity in polyethylene

First-principles calculations are used to investigate the electronic properties of the surfaces of polyethylene. The calculations support the experimental evidence of a negative electron affinity, with calculated values of -0.17 eV and -0.10 eV for surfaces with chains perpendicular and parallel to the surface normal, respectively. Both surfaces exhibit a surface state with binding energy -1.2 +/- 0.5 eV with respect to the bulk polyethylene conduction band minimum. Implications of these findings on spectroscopy, as well as on the transport and aging properties of polyethylene for high-voltage applications, are discussed.     

Elastic scattering of electrons from water molecule

This paper uses the momentum--space optical potential method to calculate the e--H₂O scattering elastic cross sections at the energy range from 6 eV to 50 eV, and the differential cross sections in the angle from 0° to 180° at 40 eV and 50 eV. The polarisation is taken into account via an emphab initio equivalent-local potential. The cross sections are compared with experimental measurements and other theoretical calculations.     

ASYMMETRY PARAMETERS AND DIFFERENTIAL CROSSSECTIONS FOR PHOTOIONIZATION-EXCITATION OF HELIUM

Asymmetry parameterβ2 for photoionization of helium leaving the He+ ion in the n = 2 level and differential cross sections(DCSs) in the n = 2, 3, 4 levels with photon emission angle θ=90°are provided at photon energies 69－76.8 eV employing the R-matrix method with a 20-term target representation, in which five polarization orbitals 6l are included. The asymmetry parameter β2 and the DCS, in the n=2 level in the region of 69－73eV, are in good agreement with available experimental and theoretical results. Above the n = 3 threshold, we present new theoretical results along with measurements. No theoretical and experimental results can be used to compare with the present calculations of the DCSs for photoionization into the He+ ion in the n = 3, 4 levels.     

Measurement of the electron affinity of cerium

The electron affinity of cerium has been measured using laser photodetachment electron spectroscopy. The electron affinity of Ce(1G4) was determined to be 0.955 +/- 0.026 eV. The data also show that Ce- has at least two bound excited states with binding energies of 0.921 +/- 0.025 eV and 0.819 +/- 0.027 eV relative to the (1G4) ground state of the cerium atom. The present experimental measurements are compared to recent calculations of the energy levels of Ce-. Strong disagreement with the most recent theoretical atomic structure calculations highlights the complicated nature of this particular lanthanide.