一类Narcissistic反应过渡态的优化

我们对一类narcissistic 反应XCH_2-CH_2Y→[过渡态TS]→YCH_2—CH_2X (1)进行了研究,结果表明其过渡态能在对称性限制下由能量极小化方法较容易地给出. 采用IMSPAK分子轨道从头算程序,在IBM VM/370计算机系统上用STO—3G极小基组以平衡几何构型的能量梯度优化方法,在对称性限制下对反应(1)的几种反应体系的过渡态构型进行了优化,其结果列于表1.     

Electronic properties of model quantum-dot structures in zero and finite magnetic fields

We have computed electronic structures and total energies of circularly confined two-dimensional quantum dots and their lateral dimers in zero and finite uniform external magnetic fields using different theoretical schemes: the spin-density-functional theory (SDFT), the current-and-spin-density-functional theory (CSDFT), and the variational quantum Monte Carlo (VMC) method. The SDFT and CSDFT calculations employ a recently-developed, symmetry-unrestricted real-space algorithm allowing solutions which break the spin symmetry. Results obtained for a six-electron dot in the weak confinement limit and in zero magnetic field as well as in a moderate confinement and in finite magnetic fields enable us to draw conclusions about the reliability of the more approximative SDFT and CSDFT schemes in comparison with the VMC method. The same is true for results obtained for the two-electron quantum dot dimer as a function of inter-dot distance. The structure and role of the symmetry-breaking solutions appearing in the SDFT and CSDFT calculations for the above systems are discussed. Received 16 October 2001 and Received in final form 17 January 2002     

Application of x-ray fluorescence analysis to investigation of the composition of gunshot residues

We have used x-ray fluorescence analysis to study the elemental composition of gunshot residues from smooth-bore and rifled-bore guns. We have established that it is possible to differentiate between types of projectiles (jacketed/lead), types of primers (corrosive/noncorrosive), and types of propellant powders (black/smokeless) by analysis of the elemental composition of the gunshot residues. We have shown that the mercury content in gunshot residues on the surface of the object carrying the residues steadily decreases as storage time increases. Despite this fact, mercury can be preserved as a component of gunshot residues on the object (cotton cloth) under room conditions for more than 45 days. __________ Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 73, No. 3, pp. 320–325, May–June, 2006.     

类Kerr介质中双模SU(1,1)相干态场与Λ型三能级原子相互作用的量子统计性质

导出了类Kerr介质中双模SU(1,1)相干态场与Λ型三能级原子相互作用系统的态函数,研究了Kerr效应对Λ型三能级原子布居概率、双模SU(1,1)相干态场的互关联函数、Cauchy-Schwartz不等式及二阶相干度的影响.结果表明:Kerr效应使原子与光场的耦合减弱,原子布居的崩塌与复苏的周期缩短;在初始光场较弱和较强两种情况下,类Kerr介质对双模SU(1,1)相干态场两模间的相关性、相关程度以及光子的聚束与反聚束效应产生的作用有明显的区别.     

Single chain force spectroscopy - Reading the sequence of HP protein models

We study the elastic properties of single A/B random copolymer chains, with a specific sequence and use them as theoretical model for so called HP proteins. HP proteins carry hydrophilic (P) and hydrophobic (H) monomers. We predict a rich structure in the force-extension relations which can be attributed to the information in the sequence. The variational method is used to probe local minima on the path of stretching and releasing for the chain molecules. At a given force, we find multiple configurations which are separated by energy barriers. A collapsed globular configuration consists of several domains which unravel cooperatively. Upon stretching, the unfolding path shows a stepwise pattern corresponding to the unfolding of each domain. While releasing, several cores can be created simultaneously in the middle of the chain, resulting in a different path of collapse. The long-range interactions and stiffness of the chain simplify the potential landscape given by the disorder in sequence. Received 5 March 2002 / Received in final form 16 May 2002 Published online 13 August 2002     

氢氟烃/烷烃二元混合物的气液相平衡

整理了已公开发表的氢氟烃(HFC)/烷烃(HC)二元混合物气液相平衡实验数据,对实验数据进行了热力学一致性检验。采用PR方程加van der Waals混合规则描述该类混合物的气液相平衡性质,优化得到了11种混合物的二元交互作用系数,经比较表明采用优化结果能够高精度再现气液相平衡实验数据,比k_(ij)取0的计算结果有很大改善.     

On diquark clustering in quark—gluon plasma

The possibility that pairs of quarks will form diquark clusters in the regime above deconfinement transition for hadron matter at finite density is revisited. Here we present the results on the diquark-diquark (dq-dq) interaction in the framework of constituent quark model taking account of spin, isospin and color degrees of freedom in the spirit of generalized Pauli principle. By constructing the appropriate spin and color states of the dq-dq clusters we compute the expectation values of the interaction Hamiltonian involving pairwise quark—quark interaction. We find that the effective interaction between two diquark clusters is quite sensitive to different configurations characterized by color and spin states, obtained after the coupling of two diquark states. The value of the coupling parameter for a particular color—spin state, i.e., -3, 1 is compared to the one obtained earlier by Donoghue and Sateesh,Phys. Rev. D38, 360 (1988) based on the effective Φ⁴-theory. This new value of λ derived for different color-spin dq-dq states, may lead to several important implications in the studies of diquark star and diquark gas.     

比浊法测定酸性镀铜液中微量氯离子

以乙二醇为增溶剂,硝酸银作沉淀剂,采用氯化银比浊法,在不分离硫酸铜的条件下,直接测定酸性镀铜液中微量氯离子。测定波长为440 nm,线形范围为0~50μg/25 mL,其表观摩尔吸光系数ε=1.3×105,方法检出限为0.035μg/mL,该法用于测定酸性镀铜液中微量氯离子在不同水平的加标回收率为95.4%~104.5%。结果表明,该法准确,快速,简便,其它的常见离子无干扰。     

Effect of external Gaussian random field on phonon spectrum of linear atomic chains

We present the theoretical study of the effect of external random field characterized by a Gaussian probability distribution function on the continuous phonon spectrum of one-dimensional (1D) chain, based on the Jacobian matrix method. The cumulative effect of the random field and simple isotopic defect is studied analytically and numerically. The Gaussian random field removes a square-root divergence appearing in the phonon spectrum of ideal 1D chain. The impurity phonon DOS shows strong dependence on the variance and the mean of the random field and exhibits very different behavior from the non-random case: the continuous spectrum is expanded and the δ-peak, describing discrete impurity vibrations in the non-random chain with the impurity, falls into a continuous zone.     

Paradigms and Paradoxes: Energetics of Aqueous Oxyanions of Nonmetals and Metalloids

The enthalpies of formation of simple nonmetal or metalloid oxyanions in aqueous solution are discussed. Archival values are cited and estimates are made. Trends prove evasive.