分子阻障内旋转的配分函数

本文用WIGNER-KIRKWOOD微扰展开法来推导分子阻障内旋转配分函数的近似表示式,准确到h[2]项,所得公式只包含两个参量(即分子自由旋转配分函数Qf和势垒高度UO与kT之比值)并可用BESSEL函数来表示,数值计算结果表明,在内旋转转动惯量较大,温度较高这一实用上最为重要的范围内,根据本文中所得公式,对任意的Qf值和U0/kT值,可直接算得阻障势能所产生的熵的修正值(Sir-Srir)/k,比用数值求解法较为简单而准确,如计及微扰展开的高次项,还可以在整个温度范围内取得良好的数值结果。不仅如此,本文所得出的解析公式容易推广到多维运动的情况中去,因此较PITZER的数值求解法具有更普遍的意义。     

Franck-Condon Factors and R-Centroids for the B-X Transition of La18O and La16O,Including Rotation-Vibration Interaction

FRANCK-CONDON FACTORS AND R-CENTROIDS FOR THE GREEN-YELLOW SYSTEM OF LA¹⁶O AND LA¹⁸O ARE REPORTED. CALCULATION INCLUDES ROTATION-VIBRATION INTERACTION, AND A SIGNIFICANT VARIATION WHEN THE ROTATIONAL QUANTUM NUMBER CHANGES HAS BEEN FOUND.     

金属硫氰酸根配合物FeHg(SCN)~4, MnHg(SCN)~4的合成、晶体结 构与非线性光 学性质的研究

合成了配合物晶体FeHg(SCN)~4和MnHg(SCN)~4。用单晶X射线衍射方法测定了这两个晶体的结构。以尿素为标准样品用粉末晶体倍频1064nm的Nd:YAG激光,测得其倍频光强度分别为:FeHg(SCN)~4,0.6倍于尿素;MnHg(SCN)~4,50倍于尿素,后者显示了作为新的非线性光学材料的发展前景。     

有限场方法研究环丁烯-1,2-二酮衍生物的非线性光学性质

本文利用有限场/PM3方法计算了环丁烯-1,2-二酮衍生物的偶极矩、极化率、一阶超极化率和二阶超极化率, 说明这类化合物是很好的非线性光学材料。     

取代苯分子二阶非线性光学系数的理论计算

用INDO/CI方法研究了苯胺、硝基苯、邻硝基苯胺、间硝基苯胺、对硝基苯胺、2,4-二硝基苯胺的二阶非线性光学极化系数βijk, 用自编程序计算得到的矢量元βx和实验结果相当符合, 表明分子内电子受体和给体之间的电荷转移量和电荷转移的可能性共同决定βx。     

The antioxidant reactivity of sorbitylfurfural towards potential harmful radicals,studied by radiation chemistry techniques

Ionising radiations, employed in a broad range of dose-rate, together with a complex non-linear computation of reaction mechanisms, allow the determination of boundary values of rate constants concerning sorbitylfurfural (SF) reactivity towards a wide series of oxidant and/or virtually harmful radicals. SF reacts with some radicals (H, SO₄^-˙, CO₃^-˙, Br₂^-˙, CH₃˙), produced with both pulse and stationary radiolysis in neutral aqueous solution, having electrophilic and/or oxidative behaviour. The rate constants range from diffusional (k = (7-9) × 10⁹ M^-1 s^-1) to relatively low values (k = 2 × 10⁵ M^-1 s^-1). The possibility to observe these reactions, by means of radiolytical techniques, is heavily influenced by dose-rate. A relation between the radical E⁰_NHE and their reactivity with SF is hinted.     

The Lu Lu-semigroup for Envelopes Of Functions

In the theory of non-linear smoothers a semigroup of operators has been established, that structures the rank based selectors in a lattice for the purpose of comparison and analysis. The well known upper and lower envelopes of functions can be associated with a pair of operators L and U that allow a similar structure to be defined. The monoid of operators that are compositions of these is established, and the inequalities needed for partially ordering are proved. Some interpretations, analogies and uses are discussed.