AN ALTERNATIVE SPECIFICATION FOR MODELING GROUNDWATER DYNAMICS

This research extends previous work with dynamic models to manage groundwater quality by using the consumptive nitrate use rate instead of the nitrate application rate. The analysis indicates that misspecification results in overestimation of economic benefits, and supra-optimum nitrogen fertilizer application rates and groundwater nitrate stocks at a steady state.     

The Potts model representation and a Robinson–Schensted correspondence for the partition algebra

We construct a correspondence between the set of partitions of a finite set M and the set of pairs of walks to the same vertex on a graph giving the Bratteli diagram of the partition algebra on M. This is the precise analogue of the correspondence between the set of permutations of a finite set and the set of pairs of Young tableaux of the same shape, called the Robinson–Schensted correspondence.     

Preparation and Eh--pH diagrams of Fe(II)--Fe(III) green rust compounds; hyperfine interaction characteristics and stoichiometry of hydroxy-chloride, -sulphate and -carbonate

Fe(II)--Fe(III) hydroxy-chloride, -sulphate and -carbonate were prepared by oxidation of a ferrous hydroxide precipitate in anion-containing aqueous solutions. The compounds are characterized by monitoring the redox potential E_h and the pH of stochiometric suspension vs time with the appropriate concentration ratios. X-ray diffraction allows us to characterize the crystal structure by distinguishing “green rust one” (GR1) from “green rust two” (GR2). Since green rusts (GRs) are of a pyroaurite-sjögrenite-like structure, i.e., consisting of intercalated foreign anions and water molecules in the interlayers between the brucite-like layers of Fe(OH)₂, their chemical formulae can be determined from the Mössbauer spectra. Three quadrupole doublets are observed: D₁ and D₂ correspond to a ferrous state with isomershift IS of about 1.27 mm s^-1 and quadrupole splittings QS of about 2.85 and 2.60 mm s^-1, respectively, whereas D₃ corresponds to a ferric state with IS and QS of about 0.4 mm s^-1. The hyperfine parameters of these doublets are similar from one green rust to another but their intensity ratios vary considerably. Finally, E_h and pH equilibrium diagrams of the Fe species in the presence of chloride, sulphate and carbonate anions contained within the water solution are drawn and the thermodynamic conditions of existence and degrees of oxidation of green rusts are discussed.     

类铜离子的电子碰撞参数及其规律

用准相对论扭曲波方法系统地计算了Ｂａ、Ｎｄ、Ｇｄ、Ｙｂ、Ａｕ、Ｐｂ类铜离子组态能级之间的电子碰撞激发强度Ω（ｎｌ－ｎｌ），３≤ｎ≤７，４≤ｎ≤７，同时给出了高能极限的碰撞强度和外推到阈值的碰撞强度，用最小二乘样条方法拟合了全能域碰撞强度及热平均速率系数。对于一个激发过程，用１０个参数可以得到碰撞电子在任意能量下的碰撞强度以及任意温度下的速率系数。     

New derivatives of coumarin: 2-(N-R-imino)-2H-1-benzopyrans

Methods of synthesizing previously unknown derivatives of coumarin — 2-(N-R-imino)-2H-1-benzopyrans, where R = Alk, Ar — are proposed. Possibilities of alternative synthetic schemes are discussed, and hypotheses concerning probable mechanisms of the reactions are formulated.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 6, pp. 760–766, June, 1994. Original article submitted May 23, 1994.     

Thermal activation of complexation reaction on aerosil surface

The influence of temperature in the 20–100°C range on processes of bimolecular interaction in the aerosil-phenanthrene-trinitrobenzene system has been studied. Temperature-stimulated CTC accumulation on the surface is found. Activation energies of complex formation are estimated. Quenching of phenanthrene fluorescence by acceptor has a mixed static and dynamic character.     

Direct SCF structure optimization of large molecules on networks of workstations

A program to optimize the structure of large molecules at the Hartree–Fock level of theory running concurrently on a network of workstations is presented. Problems encountered in obtaining nearly optimal speedup and their solutions are discussed. A simple scheduling algorithm is presented that enables up to 99.5% of the code to run in parallel. © 1993 John Wiley & Sons, Inc.