Semirigid vibrating rotor target model for atompolyatom reactions: Application to F+CH4→CH3+HF

1 Introduction The reaction of fluorine atom with methane F CH4 →HF CH3 has been the subject of extensive experi- mental and theoretical studies. The importance of the title reaction in atmosphere and combustion chemistry deserves more studies. The title…     

Generalized Plastic Mechanics and Its Application

The development of geotechnical plasticity is reviewed and some problems of applying the classical plastic mechanics （CPM） to geomaterials are analyzed, and then CPM＇ s three hypotheses not fitted the deformation mechanism of geomaterials are pointed out. By giving up the three hypotheses, a generalized plastic potential theory can be obtained from solid mechanics directly, and then the traditional plastic mechanics can be changed to a more generalized plastic mechanics, namely generalized plastic mechanics （GPM）. The GPM adopts the component theory as theoretical base, so it can reflect the influence of transition of stress path. The unreasonable phenomena such as excessive dilatancy caused by adopting the normality-flow law can be avoided, and the error caused by the arbitrary assumption of plastic potential surfaces cannot be produced. The yield surface theory, hardening laws and stress-strain relations of GPM are given, and a GPM including the rotation of principal stress axes is also established. It is pointed out that the yield condition is a state parameter as well as a test parameter, and it can only be given by test. After the practical application, it is shown that the GPM cannot only be applied to the modeling theory of geomaterials but also to other fields of geomechanics such as limit analysis.     

氟化氢分子HF及其离子HF+基态电子态的完全振动能谱和势能曲线的精确研究

利用代数方法(Algebraic Method,AM),首次获得了HF-X1∑ 和HF -X2Ⅱ电子态的精确振动光谱常数和完全振动能谱,并基于体系精确的AM完全振动能谱,首次获得了这两个体系精确的全程Rydberg-Klein-Rees(RKR)势能曲线.研究结果表明:由部分精确的实验振动能级子集合,可用AM产生体系的精确振动光谱常数和包含最高振动能级在内的完全振动能谱,由此拟合出的全程RKR势能曲线有效的解决了大多数经验解析势难以描述体系重要的渐近区和离解区的势能行为这一问题.     

考虑荷载P-Δ效应的陡坡段桥梁基桩变形计算

位于陡坡段的基桩由于有较长的自由段以及临空面土体抗力的缺失,变形具有明显的P-Δ放大效应.引入变分原理,考虑陡坡段基桩承载的复杂性,假定土体位移是沿基桩径向的非线性衰减模式,建立了陡坡段三维基桩-土体系统总能量控制微分方程.在此基础上,结合不同边界条件及桩土位移协调条件,得出了复杂承载情况下陡坡段基桩变形的半解析差分解...     

基于Lennard-Jones和Soft-Sphere势能模型的流体传递性质分子动力学模拟比较

利用分子动力学模拟计算传递性质方法，采用Green-Kubo关系式基于Lennard-Jones势能模型和Soft-Sphere势能模型模拟了速度相关函数、压力张量相关函数、热流相关函数以及它们对应的传递系数，讨论了Lennard-Jones势能分子间吸引力和Soft-Sphere势能“软度”对流体传递性质的影响．     

SeH和Se~2H分子基态(X~2∏)及SeH~-离子基态(X~1∑)的结构与势能函数

根据群论及原子分子反应静力学原理,推导了SeH(Se2H)分子基态(X2∏)与SeH-离子基态(X1∑)的电子态及相应的离解极限.采用量子力学从头算方法,运用二次组态相互作用QCISD(T)和电子相关单双耦合簇CCSD(T)方法及6-311++G(3df,3pd)基组,标准的Mur-rell-Sorbie函数及修正的Murrell-Sorbie+c6函数,对SeH(Se2H)分子基态(X2Π)与SeH-离子基态(X1∑)的平衡结构和谐振频率进行了几何优化计算.由作者导出的相应光谱数据(ωe,ωeχe,Be,eα)与实验光谱数据吻合很好.表明SeH(Se2H)分子基态(X2∏)与SeH-离子基态(X1∑)的势能函数可用修正的Murrell-Sorbie+c6函数予以表示.