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Journal of Radioanalytical and Nuclear Chemistry -     

Numerical Modeling of Momentum Dispersion in Porous Media Based on the Pore Scale Prevalence Hypothesis

Transport in Porous Media - A macroscopic model that accounts for the effect of momentum dispersion on flows in porous media is proposed. The model is based on the pore scale prevalence hypothesis...     

Sulla K-variazione Essenziale di Una Funzione reale

In this paper we consider a definition of essentialK-variation for real functions which gives information on the absolute integrability of its approximate derivate on a measurable set.     

Rovibrational matrix elements of polarizability of HD, HT and DT molecules

Fresh computations of rovibrational matrix elements of the polarizability α[=(α_||+2α_⊥)/3] and the polarizability anisotropy γ(=α_||−α_⊥) of the heteronuclear isotopomers, HD, HT, and DT, of the hydrogen molecule are presented. The computations combine the most accurate polarizability functions α(R) and γ(R) (R being the bond distance) on the one hand and the most accurate adiabatic potential on the other. The calculations are extended to the product operators xα and xγ where x is the centre of mass to centre of charge separation in the heteronuclear species. The latter matrix elements are needed, additionally, for elucidating the absorption intensities of some of the zero-phonon rovibrational transitions peculiar to the heteronuclear species in the crystalline phase.     

用PM3量化参数预测多氯代二苯并呋喃的logKow

从现有的PCDFs分子的正辛醇 /水分配系数 (logKow)实验数据出发 ,建立定量结构 性质关系方程(QSPR) .采用G98W程序包中的PM3方法对 13 5个多氯代二苯并呋喃 (PCDFs)分子和二苯并呋喃进行了优化计算 ,作业命令为 #pPM3optfreqscf(conver =9) ,以计算所得的分子轨道能量、碳原子电荷作为PCDFs分子结构描述符 ,运用多元线性回归技术建立了PCDFs的logKow与分子结构描述符的四元方程 ,最优相关系数为 0 .95 0 7,标准偏差为 0 .173 7,经检验该模型的稳健性好 ,并对未有实验数据的 85个PCDFs的logKow进行预测