Non self-consistent field theory — A new approach in quantum mechanical calculations

An R ^o-independent electronic repulsion matrix is constructed, replacing the R ^o-dependent Hamiltonian matrix (R ^o is the density matrix). A non-SCF theory is developed to solve the eigenequation without using an iterative procedure. Three methods are proposed to solve for the eigenvectors and eigenvalues. Illustrative calculations are reported comparing the non-SCF and SCF theories. The calculated results are as expected: the ground state energies are nearly unchanged while the orbital energies are nearer to the experimental results. Other physical properties and spectral quantities are also compared. It is found that the ZDO assumption is applicable in the non-SCF theory if it is applicable in SCF theory.

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Zusammenfassung Eine R ^o-unabhängige Elektronenabstoßungsmatrix wird eingeführt, die die R ^o-abhängige Hamiltonmatrix ersetzt (R ^o ist die Dichtematrix). Zur Lösung der Eigenwertgleichung ohne iterative Prozeduren wird eine sog. Nicht-SCF-Theorie aufgestellt. An Beispielen werden die Ergebnisse von SCF- und Nicht-SCF-Rechnungen verglichen; dabei erweisen sich die Energien des Grundzustandes als nahezu unverändert, während die Energien der Orbitale näher bei den experimentellen Werten liegen. Die zero-differential-overlap-Näherung ist immer dann in der neuen Theorie anwendbar, wenn sie in der SCF-Theorie anwendbar ist.

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Résumé Une matrice de répulsion électronique indépendante de R ^o est construite, remplaçant la matrice hamiltonienne dépendant de R ^o (R ^o matrice de densité). Une théorie non SCF est développée afin de résoudre l'équation aux valeurs propres sans itérations. Trois méthodes de résolution du problème aux valeurs propres sont proposées. Des calculs illustrent la comparaison entre les théories SCF et non SCF. Les résultats des calculs sont comme prévus: l'énergie de l'état fondamental varie peu alors que les énergies orbitales sont plus proches des résultats expérimentaux. D'autres propriétés physiques ainsi que des grandeurs spectrales sont comparées. On trouve que l'approximation du recouvrement différentiel nul est applicable dans la théorie non SCF si elle est applicable dans la théorie SCF.

     

A method for separation of Po,Th, Pa and U in high yields from various matrices

We give a new general method of separation of the title radionuclides, using ferric hydroxide precipitations, cation exchange chromatography followed by anion exchange for U, further cation exchange for Pa and direct elution for Th. Electrodeposition for all three elements is from sulfate medium. Yields for Pa, Th, Pa, U are mostly about 98%. Matrices analyzed include calcite, dolomite, phosphorite, sediments, organic material, and mineral fractions from rock.     

Catalytic oxidative cleavage of olefins promoted by osmium tetroxide and hydrogen peroxide

Hydrogen peroxide was employed as the terminal oxidant in the osmium tetroxide mediated oxidative cleavage of olefins, producing the corresponding aldehyde and ketone products. Aryl olefins are cleaved in good to excellent yield regardless of arene electronics. Alkyl olefins cleave in moderate to good yield for di- and tri-substituted alkenes.     

GaAs multiple quantum well microresonator modulators grown on silicon substrates

We report new results on the modulation characteristics of GaAs/AlGaAs asymmetric Fabry-Perot modulators grown on silicon substrates. We discuss factors affecting device performance and evaluate these by growing p-i-n quantum well diodes, and multilayer reflector stacks on silicon. Using data from these test structures we have designed an asymmetric microresonator modulator and achieve, experimentally, a 40% reflection change with only 5 V and a contrast ratio of 7.4 dB, also with 5 V.Formerly at:Philips Research Laboratories, Redhill, UK     

On the generalized power moment problem

We present a method for solving the power moment problem in the general case where the given moments are arbitrary finite real numbers.     

Chromatic uniqueness and equivalence of K4 homeomorphs

We derive a new formula for the chromatic polynomial of any K₄ homeomorph. We obtain a large family of chromatically unique K₄ homeomorphs. We obtain seven infinite pairs of chromatically equivalent nonisomorphic K₄ homeomorphs.     

Investigation of a novel solid-phase chemiluminescent analytical system, incorporating photographic detection, for the measurement of glucose

A method has been developed for the rapid determination of substances by use of solid-phase reagents and a luminescence indicator reaction coupled with photographic detection of the light. The viability of the assay has been demonstrated for glucose estimations. The method uses small sample sizes (5-20 mul) and shows good sensitivity, e.g., detection of glucose down to 28 nmole.     

Novel electrophoresis mechanism based on synchronous alternating drag perturbation

We present a novel means of transporting molecules in solution by applying a zero-time-average alternating motive force to the molecules, and perturbing the molecular drag coefficient synchronously with the applied force, thus causing a net drift in a direction determined by the phase of the alternating drag perturbation relative to the alternating force. We apply an electrophoretic form of the method to transport and concentrate DNA in a gel, such that all molecules migrate on average away from the nearest electrode and toward a central region. Since an electrode does not occupy this central region, this method presents the possibility of transporting and focusing DNA and other charged molecules in regions free from electrodes and the associated electrochemistry.     

Die Heterogenität von kristalliner Hefe-Alkoholdehydrogenase,nachgewiesen durch Stärkezelelektrophorese

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