Optimal linear estimators of the unknown mean of a random field observed on a cross

Explicit formulas of minimum-variance linear unbiased estimators of the unknown mean are derived for homogeneous random fields with correlation functions observed on the set (a cross).Translated from Vychislitel'naya i Prikladnaya Matematika, No. 64, pp. 116–121, 1988.     

Ion-selective electrodes in organic analysis-determination of xanthate

A PVC membrane xanthate-selective electrode has been developed for the direct determination of xanthates of primary and secondary alcohols. The xanthate electrode is highly selective and exhibits a Nernstian response in the range 5.0 x 10(-2)-7.1 x 10(-5)M xanthate with a slope of 58.6 mV per concentration decade. The electrode has a wide working pH range (5.0-11.5), a fast response time (less than 30 sec) and is stable for at least two months.     

On the accuracy of molecular properties by coupled-cluster methods for some difficult examples: Oxygen atom,iron atom,and cyano radical

Coupled-cluster (CC ) methods at the level of CCSD , CCSD +T (CCSD ), CCSD (T ), CCSDT -1, and CCSDT -3 are applied to calculations of the dipole moment and polarizability of the CN molecule, ionization potentials and electron affinities of the oxygen and iron atoms and CN molecule, and the energy splitting of the ⁵D and ⁵F states of the iron atom. Both UHF and ROHF references are applied. Extended basis sets are used in some comparison of CC data to experiment. All calculated atomic and molecular properties are known as challenging problems, suitable for a careful analysis of the performance of sophisticated versions of the CC approach. Attention is paid to energy terms distinguishing CCSD (T ) from CCSD +T (CCSD ). We exploit results from various iterative and noniterative high-level CC methods in the assessment of error bars in calculations of atomic and molecular properties. © 1994 John Wiley & Sons, Inc.     

Accurate electrical and spectroscopic properties ofX 1Σ+ BeO from coupled-cluster methods

Summary This paper reports a series of coupled-cluster (CC) calculations through CCSDT on the theoretically challenging ground state of the BeO molecule. Along with CC methods, quadratic configuration interaction (QCI) approximations to CC theory have been used (QCISD and QCISD(T)), which show several dramatic failings. Equilibrium electrical properties (, _xx , and _zz ) and basic spectroscopic properties (r _e, _e,D _e, and infrared intensity (I)) have been computed. Basis set and electron correlation effects are analyzed in order to arrive at accurate values of the dipole moment and polarizability, which are not known experimentally. For the dipole moment, we obtain a value of 6.25 D, with an uncertainty of about 0.1 D. For _xx and _zz , we suggest respective values of 32 and 36 atomic units (a.u.) and error bars of about 1 and 2 a.u. With extended basis sets, the spectroscopic propertiesr _e, _e, andD _e are reproduced to high accuracy, which is the first time this has been achieved for this species byab initio methods. At the highest calculation levels,I is predicted to be very small. AlthoughI has not been measured, some support for this prediction comes from a recent infrared study of BeO-rare gas complexes. The QCI methods are shown to be much more sensitive to basis set, and even with large basis sets yield values of _zz andI which differ from CC results by an order of magnitude and three orders of magnitude, respectively. These differences doubtless arise from the importance of single excitations (T ₁) for this molecule, as several terms involvingT ₁ are neglected in the QCISD approximation compared with CCSD. We also report CC calculations with Brueckner orbitals, which yield results similar to those obtained with restricted Hartree-Fock orbitals.     

Simultaneous determination of some active ingredients in cough-cold syrups by gas-liquid chromatography

A simple, efficient and accurate gas-liquid chromatography (GLC) method for the simultaneous determination of eight active ingredients in cough-cold syrups has been developed. The active ingredients under study were bromhexine, chlorpheniramine, codeine, dextromethorphan, diphenhydramine, ephedrine/pseudoephedrine, guaiphenesin and papaverine. Before injection, the active ingredients were first separated, from the excipients present in the cough-cold syrups, with chloroform, from alkaline medium. They were then separated by GLC on a glass column (5 ft x 2 mm i.d.) packed with 3% of OV-25 supported on Supelcoport (80-100 mesh). The column temperature was maintained at 170 degrees C for 1 min, then programmed to 265 degrees C at a rate of 10 degrees C min-1, and maintained at this temperature for 10 and 1 min, respectively, for samples with and without papaverine. The flow-rate of the nitrogen carrier gas was 30 ml min-1. A flame-ionisation detector was used for detection, and clomipramine hydrochloride was used as the internal standard. The recoveries of the drugs ranged from 96.0 to 99.7%, and the relative standard deviations for ten replicate determinations ranged from 0.49 to 4.7%. Results are reported for nine commercially available cough-cold syrups.     

Covalent crosslinking of 1-D photonic crystals of microporous Si by hydrosilylation and ring-opening metathesis polymerization

Free-standing porous Si multilayer dielectric mirrors, prepared by electrochemical etching of crystalline Si, are treated with a ruthenium ring-opening metathesis polymerization (ROMP) catalyst followed by norbornene to produce flexible, stable composite materials in which poly(norbornene) is covalently attached to the porous Si matrix.