QUANTUM-MECHANICAL PROPERTIES OF PROTON TRANSPORT IN THE HYDROGEN-BONDED MOLECULAR SYSTEMS

The dynamic equations of the proton transport along the hydrogen bonded molecular systems have been obtained by using completely quantum-mechanical method to be based on new Hamiltonian and model we proposed. Some quantum-mechanical features of the proton-solitons have also been given in such a case. The alternate motion of two defects resulting from proton transfer occurred in the systems can be explained by the results. The results obtained show that the proton-soliton has corpuscle feature and obey classical equations of motion, while the free soliton moves in uniform velocity along the hydrogen bonded chains.     

亚纯函数的正规族与正规函数

本文讨论了正规族和正规函数之间的联系.设为单位圆盘上的一族亚纯函数.若对每一f∈ Ef(ai)=Ef′(ai),i=1,2,3 在是成立,则存在正数M=M(a1,a2,a3),使得对每一f∈,有 (1-|z|2)|f′(z)|1+|f(z)|2M, 其中a1,a2和a3是有限复数,M仅与a1,a2和a3有关.     

Hilbert-值半鞅序列的弱收敛

本文在条件UT下研究了Hilbert-值半鞅序列到连续Hilbert-值半鞅的收敛性,并在弱收敛的条件下研究了形如X^n=∫oa^n(X^n.,s)dY^ns ∫ob^n(X^n.,s)dA^ns,X^no=O,任意n≥1随机微分方程的稳定性,其中Y^n和A^n分别为Hilbert-值半鞅和分量为增过程的Hilbert-值有限变差过程。     

一个改进的Dallacker双内酯的合成

以5步反应从邻碘苯甲酸乙酯合成了9,10-二氢-9,9,10,10-双(γ-丁内酯)菲,减少了3步反应,总产率提高7%.又由邻碘苯甲酰氯与乙烷-1,1,2-三羧酸三乙酯缩合,继以消除两个乙酯基合成Dallacker双内酯,反应减少一步,产率则增高13%.还研究了联苯-2,2-二甲酰氯分别与乙烷-1,1,2-三羧酸三乙酯和氰基琥珀酸二乙酯的缩合,均能得到良好的产率.     

硫化钼微晶成键特性的ab initio研究

应用从头计算分子轨道方法,在HF／MINI／ECP和UHF／MINI／ECP水平上对Mo7S24^n-(n=0、1、2、3、4、6）六个硫化钼微昌体和加氢产物Mo7S24H12的几何构型进行了优化,通过对带电体系的能量分析选出三种有代表性的微晶：Mo7S24^2-、Mo7S24^-和Mo7S24,优化后的Mo7S24结构参数与实验值符合较好。在所研究的硫化钼微晶体中存在着三种不等价硫原子和两种不等价钼原子,计算结果表明,同种不等价原子的成键特征有明显差异,当体系带电及加氢时键级总能量有较大的变化,但形成键的杂化轨道类型却变化很小。     

Preparation of Monolithic Ti‐incorporated Mesoporous Silica Materials via Tartaric Acid Templated Sol‐gel Process

Monolithic and transparent Ti‐incorporated mesoporous silica materials of large size (e.g. 2 mm) in dimension have been prepared with tartaric add (TA) as template via sol‐gel reactions of tetraethyl orthosilicate (TEOS) and tetrabutyl titanate (TBT). The materials are characterized by infrared (IR), nitrogen adsorption‐desorption isotherms, powder X‐ray diffraction (XRD) and transmission electron microscopy (TEM). The results indicate that the monolithic materials exhibit large specific surface areas (ca. 1200 mVg) and pore volumes (ca. 0.900 cm³/g).     

Preparation,Crystal Structure and Spectroscopic Studies of Mixed valence Compound [(Cp4i Rh)2 (μ‐Cl)3] [Rh(CO)2Cl2]

[(Cp⁴ⁱ Rh)₂(μ‐Cl)₃] [Rh(CO)₂Cl₂] (Cp⁴ⁱ = tetraisopropyl‐cyclopenta‐dienyl) has been prepared and its crystal is in the space group of Pbar with a= 0.9417 (8), b = 1.4806 (3), c = 1.5062 (2) nm, a = 92.980(10), β = 97.42(3), γ = 93.98 (3)°, V = 2.0735(18) nm³ and Z = 2. The crystal structure consists of a cation of [(η⁵‐Cp⁴ⁱ) Rh (III)(μ‐Cl)₃ Rh (III) (η⁵‐Cp⁴ⁱ)]⁺ and an anion of [Rh (I) (CO)₂ Cl₂]. The two bulky tetraisopropylcyclopentadienyl ligands are in the ecliptic conformation with angle of 10.19° between two cyclopentadienyl ring planes.     

Complementarity Constraint Qualifications and Simplified B-Stationarity Conditions for Mathematical Programs with Equilibrium Constraints

With the aid of some novel complementarity constraint qualifications, we derive some simplified primal-dual characterizations of a B-stationary point for a mathematical program with complementarity constraints (MPEC). The approach is based on a locally equivalent piecewise formulation of such a program near a feasible point. The simplified results, which rely heavily on a careful dissection and improved understanding of the tangent cone of the feasible region of the program, bypass the combinatorial characterization that is intrinsic to B-stationarity.     

关于B-M定理的注记

本文得到了一个新的复方阵特征值包含域,改进了Ｂｒｕａｌｄｉ 与Ｍｅｌｌｅｎｄｏｒｆ 在文［１］ 中所得到的结果,及［２］ 、［３］ 之相应结果．     

A NONLINEAR MODEL FOR HIGHLY EXCITED VIBRATIONAL ENERGY LEVELS OF SILANE

The highly excited vibrational energy levels of SiH stretches of silane SiH₄ in the electronic ground state are calculated using a three-parameter nonlinear model, i.e., the quantized discrete self-trapping equation. The obtained results are in good agreements with the experimental data and with those obtained from local mode calculations of others. We note that SiH₄ molecule is a typical molecule close to the local mode limit, and that when n≥3, the molecule could be thought of as vibrating with the four SiH stretching quanta trapped into a single SiH bond.