The structure and the potential energy function of AlSO(C_S,X~2A″)

By using the B3P86/aug-cc-pvtz method,the accurate equilibrium geometry of the AlSO(CS,X2A″) molecule has been calculated and compared with available theoretical values.The obtained results show that the AlSO molecule has a most stable structure with bond lengths of R OAl = 0.1864 nm,R OS = 0.1623 nm,R AlS = 0.2450 nm,together with a dissociation energy of 13.88 eV.The possible electronic states and their reasonable dissociation limits for the ground state of the AlSO molecule were determined based on the principle of atomic and molecular reaction statics.The analytic potential energy function of the AlSO molecule was derived by the many-body expansion theory and the contour lines were constructed for the first time,which show the internal information of the AlSO molecule,including the equilibrium structure and stable point.The analysis demonstrates that the obtained potential energy function of AlSO is reasonable and successful and the present investigations provide important insights for further study on molecular reaction dynamics.     

Be-composition effect on structure, electronic and optical properties of BexZn1-xO alloys

This paper carries out first principles calculation of the structure,electronic and optical properties of Be x Zn 1 x O alloys based on the density-functional theory for the compositions x = 0.0,0.25,0.5,0.75,1.0.The lattice constants deviations of alloys obey Vegard’s law well.The Be x Zn 1 x O alloys have the direct band gap(Γ-Γ) character,and the bowing coefficients are less than the available theoretical values.Moreover,it investigates in detail the optical properties(dielectric functions,absorption spectrum and refractive index) of these ternary mixed crystals.The obtained results agree well with the available theoretical and experimental values.     

不同能量下He原子与HCl分子碰撞激发分波截面的同位素效应研究

基于Huxley势函数的拟合势,通过精确度较高的密耦近似方法计算了入射能量为50meV和150meV时,氦原子的四种同位素3He,4He,9He,10He与HCl分子碰撞体系的激发分波截面.通过分析不同能量下,各碰撞体系分波截面的差异,探讨了不同入射能量时He的同位素对He-HCl碰撞体系的分波截面的影响,总结出其分波截面随量子数和体系约化质量的变化规律.     

He-H2(D2,T2)碰撞体系振转相互作用势及分波截面的理论计算

采用超分子单双迭代(包括非迭代三重激发)耦合簇理论CCSD(T)方法,选择由原子中心高斯函数和高斯键函数3s3p2d1f组成的大基组,计算了He-H₂(D₂,T₂)碰撞体系的H₂分子取不同键长时的相互作用势能面.运用Tang-Toennies势模型和非线性最小二乘法拟合构造了He与同位素分子H₂(D₂,T₂)在质心坐标系下的振转相互作用势.通过密耦计算得 关键词： 高斯键函数 Tang-Toennies势函数 分波截面 碰撞参数     

从源于教材的一则思考与讨论谈起

<正>在高中数学人教B版必修4课节1.2.2单位圆与三角函数线一节中,课本思考与讨论中出现结论sinx相似文献   

课本中一习题的应用

习题设a1,a2,…,an为实数,b1,b2,…,bn为正数,     

区域插值

在CAD,CAGD及工程技术中,曲面片之间的连接和光滑过渡是一个众所周知的重要问题,如二片Bezier曲面或Coons 曲面在交线处一般是不光滑的(如图1.1实线部分),因此要设计一张过渡曲面C(虚线部分)来光滑拼接这二张曲面,又如工程技术中,     

碳氢化合物/阻燃剂混合工质替代HCFC22的研究

为推进碳氧化合物(HCs)自然工质的安全应用,本文尝试引入阻燃组元,组成以自然工质为主体,环境特性、 安全性和循环性能俱佳的HCs/阻燃剂混合工质。对阻燃组元的选择原则和性能进行了探讨,通过理论循环分析,得出了 CO2/HC1270/R13I1等6种HCFC22替代物。     

进气畸变对压气机稳定性的影响

在低速大尺寸单级压气机实验器上,实验研究了动态进气畸变对压气机稳定边界的影响。并采取在静子叶片表面埋入微型压力传感器的方法,分析了压气机流场的动态压力特性。实验结果表明,动态总压畸变的旋转频率和旋转方向对压气机稳定性有很大的影响,当畸变相对转速n在0~+0．5之间时,压气机失速推迟;分析动态压力的频谱特性后知道,在压气机失速前一般存在与失速相关的压力扰动,动态总压畸变影响这种压力扰动,从而影响压气机的不稳定流动状态。     

静电纺空气过滤用PET/CTS抗菌复合纳米纤维膜的制备

采用静电纺丝法制备PET/CTS复合纳米纤维膜,并在纤维膜表面吸附一层纳米银,进一步增加纤维膜的抗菌性能.以扫描电镜(SEM)对不同配比PET/CTS所制备的纤维膜的微观形貌进行表征,结果显示w(CTS)/w(PET)为12.5%时,纤维形貌较好,平均直径为405 nm.分别对不同厚度的PET/CTS纤维膜进行力学性能、透气性能以及空气过滤性能测试,结果表明纺丝时间为7 h时,纤维膜具有较好的性能,其弹性模量为48.15 MPa、断裂伸长率183.30%、拉伸断裂应力2.11 MPa、拉伸强度2.49 MPa、拉伸屈服应力1.23 MPa、最大力1.38 N,阻气值为3.99 k Pa·S/m,过滤效率为99.55%,压降为621.32 Pa.吸附银离子实验表明,最佳GA交联浴配比为GA(vol%)=3.5%.紫外可见光谱(UV)及透射电镜(TEM)表征证明,有10 nm左右纳米银生成.抑菌实验表明,载银PET/CTS复合纳米纤维膜对金黄色葡萄球菌(S.a.)和大肠杆菌(E.coli.)的杀菌率分别为99.97%和99.99%.