飞行时间质谱法研究四甲基硅的多光子电离

飞行时间质谱法研究四甲基硅的多光子电离施德恒（空军第一航空学院基础部，信阳４６４０００）利用分子束与ＴＯＦ质谱技术相结合，检测了Ｓｉ（ＣＨ３）４分子在某些波长点处的ＴＯＦ质谱分布，讨论了该分子可能的ＭＰＩ机理。１实验飞行时间（ＴＯＦ）质谱检测是在分子...     

Hofmann消除反应的构象分析(下)

(4) 含“异丁基型”烷基的第四级铵氢氧化物R_2CHCH_2■Me_2—R′OH~-的构象分析和消除反应: R_2CHCH_2■Me_2—R′OH~-的消除反应,当R为乙基、正丙基和异丙基,R′为甲基时,Cope等人认为反应主要按反式E2消除机制进行,     

激光治疗锐湿疣500例

本文报告了用激光治疗尖锐湿疣５００例，经随访全部治愈。本治疗具有高疗效、痛苦少、不出血，感染少，方法简单，不住院等特点，尤其对有癌变可能的巨大型尖锐湿疣有值得研究和推广的价值。尖锐湿疣是由滤过性病毒所引起的表皮肿瘤，是通过直接接触传染、极少数是经污染物间接传染，其主要表现为角化不全，呈乳头样增生，颇似癌变，因此对巨大型需多次做病理检查。本病目前发病率较高，我院用ＣＯ２或ＮｄＹＡＧ激光治疗５００例茯     

Molecular constants of LiCl(X~1Σ~+) and elastic collisions of two ground-state Cl and Li atoms at low and ultralow temperatures

Interaction potentials for LiCl(X 1 Σ +) are constructed by the highly accurate valence internally contracted mul-tireference configuration interaction in combination with a number of large correlation-consistent basis sets,which are used to determine the spectroscopic parameters (D 0,D e,R e,ω e,ω e χ e,B e and α e).The potentials obtained at the basis sets,i.e.,aug-cc-pV5Z-JKFI for Cl and cc-pV5Z for Li,are selected to study the elastic collision properties of Li and Cl atoms at the impact energies from 1.0×10 12 to 1.0×10 4 a.u.The derived total elastic cross sections are very large and almost constant at ultralow temperatures,and their shapes are mainly dominated by the s-partial wave at very low impact energies.Only one shape resonance can be found in the total elastic cross sections over the present collision energy regime,which is rather strong and obviously broadened by the overlap contributions of the abundant resonances coming from various partial waves.Abundant resonances exist for the elastic partial-wave cross sections until l=22 partial waves.The vibrational manifolds of the LiCl(X 1 Σ +) molecule,which are predicted at the present level of theory and the basis sets cc-pV5Z for Li and the aug-cc-pV5Z-JKFI for Cl,should achieve much high accuracy due to the employment of the large correlation-consistent basis sets.     

用CCSD(T)方法计算基态SH和SD的光谱常数(英文)

利用CCSD(T)方法和系列相关一致基cc-pVXZ及aug-cc-pVXZ(X=D,T,Q,5)对SH和SD分子的基态平衡几何,谐振频率和离解能进行了优化计算.利用优选出的CCSD(T)/aug-cc-pV5Z方法对SH和SD的基态进行单点能计算,并将计算结果拟合成了Murrell-Sorbie函数.利用得到的解析势能函数,计算了SH和SD的其余3个光谱常数(ω_ex_e,α_e和B_c),结果表明:除SD的ω_ex_e值外,其余结果均与实验值符合得相当好,但计算得出的ω_ex_e值与推导出的值25.134 cm~(-1)符合得很好.     

GaH(X1Σ+)自由基的光谱常数与分子常数研究

采用内收缩多参考组态相互作用(MRCI)方法和系列相关一致基aug-cc-pVnZ对GaH (X1Σ+)自由基的光谱性质进行了研究. 通过与实验结果的比较, 发现在aug-cc-pV5Z基组、且考虑相对论修正时得到的De, Re和ωe与实验结果较为一致. 在这一基组下对GaH(X1Σ+)自由基的势能曲线进行了计算、并将计算结果拟合成了Murrell-Sorbie函数, 由此得到的光谱常数(ωeχe, αe和 Be)也与实验结果较为相符. 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Schrödinger方程, 找到了J = 0时该自由基存在的全部27个振动态. 针对每一振动态, 还计算了它的振动能级、经典转折点、转动惯量和离心畸变常数, 文中的大部分分子常数均属首次报导.     

创新模式 持续探索 大力推进社区信息化

伴随着风起云涌的信息化浪潮,江苏提出,到"十一五"期末,全省将基本形成高效有序的社区信息服务体系,社区信息化覆盖所有市和80%的县(市、区),基本形成"资源共享、协同服务、方便快捷、惠及全民"的社区信息化工作格局。     

前进中的又一座加油站

2009年5月26日,一个值得铭记的日子——江苏在全国率先实现了所有20户以上的自然村"村村通宽带"实现了全省宽带网络"大覆盖",为江苏新农村建设提供了有力的支持     

与时俱进 兼收并蓄 推进科学执法

党的十七大以后,我国电信监管的外部宏观环境发生了较大变化,国家更加重视发展质量,注意发展过程中的效率、协调和公平,以营造良好环境。在运作过程方面,一方面强化法制     

Molecular Dynamics Study of Mechanical Behaviour of Screw Dislocation during Cutting with Diamond Tip on Silicon

By means of Tersoff and Morse potentials, a three-dimensional molecular dynamics simulation is performed to study atomic force microscopy cutting on silicon monocrystal surface. The interatomic forces between the workpiece and the pin tool and the atoms of workpiece themselves are calculated. A screw dislocation is introduced into workpiece Si. It is found that motion of dislocations does not occur during the atomic force microscopy cutting processing. Simulation results show that the shear stress acting on dislocation is far below the yield strength of Si.