氢同位素氚水T2O(X1A1)的解析势能函数

获得T₂O(X¹A₁)解析势能函数的主要困难在于Born-Oppenheimer近似下T₂O(X¹A₁)与H₂O(X¹A₁)势能函数的不可区分性.然而,在Born-Oppenheimer近似下,分子势能函数实际上是键长、键角这些 关键词： 2O(X¹A₁)')" href="#">T₂O(X¹A₁) 同位素效应 解析势能函数     

H2Se(X1A1)分子的解析势能函数

使用密度泛函B3LYP方法和 6-311++G**基组,在优化H2Se(X1A1)基态结构,确定其正确离解极限,计算所有两体项和三体项参数基础上,建立了H2Se(X1A1)的多体项展式解析势能函数。其中对处于激发态两体项HSe(A2∑+)的计算,则使用SAC-CI方法。H2Se(X1A1)的等值势能图准确地表现了其结构和势能面的特征。     

PuH_2分子的分析势能函数研究

在相对论有效原子实势近似下 ,用B3LYP密度泛函方法计算优化出PuH2 分子基态的结构参数 ,离解能和力常数。采用多体展式方法 ,导出PuH2 分子基态 (X7A1)的分析势能函数 ,获得的势能面正确地复现出PuH2 分子的平衡结构特征。     

PuH2分子的分析势能函数研究

在相对论有效原子实势近似下,用B3LYP密度泛函方法计算优化出PuH2分子基态的结构参数,离解能和力常数。采用多体展式方法,导出PuH2分子基态(X7A1)的分析势能函数,获得的势能面正确地复现出PuH2分子的平衡结构特征。     

BeC，BeC2分子的结构与势能函数

应用密度泛函B3P86/aug-cc-pvtz方法对BeC(X )进行了理论计算,得到BeC分子基态的平衡核间距为0.1666 nm,离解能为2.3185eV,与其它理论结果符合得非常好,并进一步计算了谐振频率为917.9114 cm-1,得到该分子的Murrell-Sorbie势能函数。用QCISD/6-311++G（3df,3pd）方法优化出BeC2(X1A1)分子的稳定构型为C2V,其平衡核间距 =0.1615 nm、 ,并计算了离解能、力常数及谐振频率。在推导BeC2的离解极限基础上,应用多体展式理论方法,推导出基态BeC2分子的解析势能函数,该势能面准确呈现出BeC2`(X1A1)分子基态的结构特征和能量变化。     

BeC，BeC2分子的结构与势能函数

应用密度泛函B3P86/aug-cc-pvtz方法对BeC(X )进行了理论计算,得到BeC分子基态的平衡核间距为0.1666 nm,离解能为2.3185eV,与其它理论结果符合得非常好,并进一步计算了谐振频率为917.9114 cm-1,得到该分子的Murrell-Sorbie势能函数。用QCISD/6-311++G（3df,3pd）方法优化出BeC2(X1A1)分子的稳定构型为C2V,其平衡核间距 =0.1615 nm、 ,并计算了离解能、力常数及谐振频率。在推导BeC2的离解极限基础上,应用多体展式理论方法,推导出基态BeC2分子的解析势能函数,该势能面准确呈现出BeC2`(X1A1)分子基态的结构特征和能量变化。     

SiX2(X=H,F)分子的结构与势能函数

应用QCISD/6-311++G(3df,3pd)和B3P86/6-311++G(3d2f)对SiH2,SiF2的结构进行了优化,优化出SiH2分子的稳定构型为C2v,电子态为1A1,其平衡核间距Re=0.15149 nm、键角∠HSiH=92.5025°,离解能为3.7098 eV.SiF2分子的稳定构型为C2v,电子态为1A1,其平衡核间距Re=0.16014 nm、键角∠FSiF=100.7079°、离解能为14.1391eV.并对它们的力常数及谐振频率进行了进一步的计算.在推断出SiX2(X=H,F)的离解极限的基础上,应用多体展式理论方法,导出了基态SiX:(X=H,F)分子的解析势能函数,该势能表面准确地再现了SiX:(X=H,F)分子的结构特征和能量变化.分析讨论势能面的静态特征时得到SiH+H-SiH2反应中存在鞍点,活化能为192.971 kJ/mol,为有阈能的反应.而SiF+F→SiF2反应中没有鞍点,是无阈能的反应.     

B_2C(~1A_1)和BC_2(~2A′)的结构与解析势能函数

采用单双取代的二次组态相互作用方法,分别选用6-311 G(d,p)和6-311G(df,pd)基组,对B2C和BC2分子的结构进行了优化,得到这两个分子的基态结构为C2v和Cs,基态电子状态为1A1和2A′,同时还得到了它们的平衡几何结构、离解能、谐振频率和力常数.在此计算的基础上,运用多体展式理论方法推导出B2C和BC2分子的解析势能函数,其等值势能面图准确再现了B2C和BC2分子的结构特征及势阱深度.由此讨论了B BC→B2C,B CC→BC2分子反应的势能面特征.     

用耦合簇理论及相关一致五重基研究H2S(C2v,X1A′)的解析势函数

运用CCSD(T)理论和相关一致五重基对基态H2S分子进行了结构优化以及离解能和频率的计算.得到的结果是:该分子的基态为C2v结构,平衡核间距RS-H =0.13374 nm,键角∠HSH=92.3837°,离解能D0(H-SH)=3.8999 eV,频率υ1(a1)=1121.1865 cm-1,υ2(a1)=2727.5121 cm-1,υ3(a1)=2742.8342 cm-1.这些结果与实验结果均较为相符.对H2(X1Σ+g)分子使用cc-pV6Z、对SH(X2Π)自由基使用aug-cc-pV5Z基组进行几何优化和谐振频率的计算并进行单点能扫描,且将单点能扫描结果拟合成了解析的Murrell-Sorbie函数.与实验结果及其它理论结果的比较表明,本文关于SH(X2Π)自由基光谱常数(De,Re,ωe,Be,αe和ωeχe)的计算结果达到了较高的精度.采用多体项展式理论导出了H2S(C2v,X1A′)分子的解析势能函数,其等值势能图准确再现了该分子的离解能和平衡结构特征.报导了H2S(C2v,X1A′)分子对称伸缩振动等值势能图中存在的两个对称鞍点,对应于反应SH+H→SH2,势垒高度为0.1680×4.184 kJ/mol.     

PuCO基态分子的结构与势能函数

在相对论有效原子实势近似下,用B3LYP密度泛函方法计算优化出PuCO分子基态的结构参数,离解能和力常数.用多体项展式方法导出PuCO分子基态(AX～G67A″)的分析势能函数,获得的势能面正确地复现出PuCO分子的平衡结构特征.     

Two-photon photoemission from Ni (1 1 0) and (1 1 1) surfaces

Photoemission was observed when the samples were irradiated with photons in the energy range from 2.5 to 3.3 eV from a tunable dye laser with an intensity of 10⁸Wcm^?2. The emission shows a quadratic intensity dependence. The variation with angle of incidence and polarization is different for the two surfaces. The result obtained from the (1 1 0) surface is discussed with help of the band structure as a two-photon surface photoelectric effect.     

Al(111)/Al_3Li(111)的界面性质

运用基于第一性原理的平面波贋势法,计算研究了Al (111)/Al_3Li (111)的界面性质.结果表明:Al (111)/Al_3Li (111)的界面具有三种原子配位关系结构,其中界面处仍保持与基体Al一致的三明治堆垛构型的界面稳定性最好.计算表明,该结构界面最薄弱层,位于Al_3Li (111)内,其分离功最小(约1.53 J/m~2),强度最弱,而基体Al和Al_3Li内部的强度随着到界面距离的增大而逐渐增强.     

Comparing the band structure of Ag(1 1 1) monolayers on Ni(1 1 1) and Ni (0 0 1)

Ag(1 1 1) monolayers prepared on two substrates, Ni(1 1 1) and Ni(0 0 1), were studied with angle-resolved photoemission; their two-dimensional band dispersions were found to be identical within experimental uncertainties. Comparing the present results with those for Ag/Cu(0 0 1), the major difference is just a shift of 0.32 eV in all the binding energies. Thus the band topology of Ag overlayers in these systems is quite insensitive to the electronic and atomic structures of the substrates.     

Structure of the laser annealed Si(1 1 1)-(1 × 1) surface

LEED analysis of the laser annealed Si(1 1 1)-(1 × 1) surface shows that a model with a graphite-like top double layer of atoms with a spacing of 2.95±0.02 Å from the second double layer describes the LEED data as well as the Zehner model, but involves large displacements of the atoms normal to the surface as required by ion scattering results. It is suggested that this model provides a natural interpretation of the low energy He atom scattering data for the Si(1 1 1)-(7 × 7) surface.     

Schottky barriers on diamond (1 1 1)

We have measured Schottky barrier heights Ø_B = 1.3 eV for Au and Ø_B = 1.5 eV for Al on (p-type) diamond(1 1 1)?(1 × 1) using photoelectron spectroscopy with synchroton radiation. These barrier heights yield a barrier index of S = 0.2, which is closer to the values for Si and Ge (S ～ 0.1) than to the value S = 0.4 calculated for jellium on an ideal diamond(1 1 1) surface. After reacting Al with the diamond surface by annealing to 800° C, we find that Ø_B decreases by 0.24 to 1.25 eV.     

Discrete Dynamical Systems with W(A (1) m−1 × A (1) n−1) Symmetry

We give a birational realization of affine Weyl group of type A ⁽¹⁾ _m–1 × A ⁽¹⁾ _n–1. We apply this representation to construct some discrete integrable systems and discrete Painlevé equations. Our construction has a combinatorial counterpart through the ultra-discretization procedure.     

Beryllium overlayers on Mo(1 1 2) and Mo(0 1 1) surfaces

Low-energy electron diffraction, Auger electron spectroscopy and contact potential difference methods have been used to study formation of Be overlayers on the Mo(1 1 2) and (0 1 1) surfaces in the temperature range from T = 78 K up to the beginning of Be desorption. At a coverage θ = 1, where θ is defined as the ratio between concentrations of adatoms and surface substrate atoms, overlayers were found to be pseudomorphic on both the substrates. Various types of close-packed Be structures were observed at θ > 1. Annealing of the Mo samples covered with Be caused not only overlayer ordering, but also a partial solution of Be in the near-surface layer of Mo and creation of a surface alloy. It is inferred that the work function changes, positive on Mo(1 1 2) up to 0.4 eV and negative on Mo(0 1 1) down to ? 0.6 eV, are caused mainly by changes in surface roughness while the contribution of polarization of the BeMo adsorption bond seems to be only minor.     

Precise semiconductor nanotubes and nanoshells fabricated on (1 1 0) and (1 1 1) Si and GaAs

In our previous works, we showed that ultrathin epitaxial heterofilms (down to two monolayers for the case of InGaAs/GaAs) can be controllably detatched from substrates and rolled, under the action of internal stresses, into various cylindrical micro- and nanoshells (tubes, scrolls, rings, spirals, etc.). The present review outlines the cornerstone stages in the development of this fabrication technology for semiconductor and metal nanoobjects, including: (1) directional rolling of films yielding 3D micro- and nanoshells of various shapes; (2) assembling of micro- and nanoshells in more complex architectures; (3) super-critical drying of nanoshells, and (4) formation of nanoshells whose sizes can be precisely controlled in three dimensions.With this technology new possibilities that open up for the use of strained films, selectively, grown on uncommonly used (1 1 0) and (1 1 1) surfaces, are presented. The role of mechanical anisotropy in the formation of the 3D nanoshells and the electrical and mechanical properties of formed nanotubes are discussed.     

Phenomenological SU(1, 1) supergravity

We investigate the structure of phenomenological supergravity models which permit the hierarchy problem to be “solved” in the sense that $\text{m}{}_{\mathrm{<mtext>3</mtext><mtext>2</mtext>}}$ and m_W are determined dynamically to be exp [-O(1)/α] × m_P. Such models must have a flat hidden sector potential, which is only possible if the theory has an underlying SU(1, 1) invariance. Flat SU(1, 1) theories necessarily have a zero cosmological constant and the hidden sector is an Einstein space with . The SU(1, 1) invariance is necessarily broken down to U(1) by the gravitino mass. If $\text{m}{}_{\mathrm{<mtext>3</mtext><mtext>2</mtext>}}$ is the only source of SU(1, 1) breaking then the tree-level gaugino masses are small and $\text{A =}\text{3}\text{2}$, while values of A up to 3 and non-zero gaugino masses are possible if other sources of SU(1, 1) breaking are tolerated. Yukawa couplings may scale as some power of $\text{m}{}_{\mathrm{<mtext>3</mtext><mtext>2</mtext>}}\text{m}{}_{\mathrm{<mtext>P</mtext>}}$ in these models where $\text{m}{}_{\mathrm{<mtext>3</mtext><mtext>2</mtext>}}$ is generated dynamically, which may explain the hierarchy of Higgs-fermion Yukawa couplings: $\text{m}{}_{\mathrm{<mtext>f</mtext>}}\text{m}{}_{\mathrm{<mtext>W</mtext>}}\text{=}\text{O}\text{(}\text{m}{}_{\mathrm{<mtext>W</mtext>}}\text{m}{}_{\mathrm{<mtext>P</mtext>}}\text{)}{}^{\mathrm{\lambda >0}}$? These models also permit the spontaneous violation of CP in the Yukawa coupling matrix. Numerical studies yield 20 GeV < m_t < 100 GeV in these phenomenological SU(1, 1) supergravity models. Speculations are presented about their relation to a fundamental theory based on extended supergravity.