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Simple Procedure for Open Shell SCF Molecular Orbital Computations

David Peters1972-11-15The Journal of Chemical Physics

A simple device for use with open shell SCF computations is proposed. This method eliminates the nonphysical elements in the usual method and leaves a simple operator which is easily computed or approximated.

Magnetism in coordination complexesPorphyrin and Phthalocyanine ChemistryMolecular spectroscopy and chirality

Raman Scattering and Far-Infrared Absorption Induced by Silver Ions in Sodium Chloride

G. Paul Montgomery、M. V. Klein、B. N. Ganguly 等 4 位作者1972-11-15Physical review. B, Solid state

A detailed experimental and theoretical study of the defect-induced far-infrared and first-order-Raman spectra of the NaCl: ${\mathrm{Ag}}^{+}$ system has been made. New low-temperature Raman data revealed many singularities pertaining to pure and perturbed phonons. Only a few of the singularities could be assigned to…

Quantum and electron transport phenomenaGlass properties and applicationsSolid-state spectroscopy and crystallography

Infrared Absorption by Coupled Surface-Phonon-Surface-Plasmon Modes in Microcrystals of CdO

K. H. Rieder、M. Ishigame、L. Genzel1972-11-15Physical review. B, Solid state

The first observation of surface-phonon-surface-plasmon coupling in small particles is reported. Thin layers of semiconducting CdO microcrystals with various free-carrier concentrations were used as samples. The coupling manifests itself in the infrared-absorption spectra through two absorption maxima corresponding to…

Gold and Silver Nanoparticles Synthesis and ApplicationsPlasmonic and Surface Plasmon ResearchSpectroscopy and Quantum Chemical Studies

Pyrochlores. VIII. Studies of some 2–5 Pyrochlores and Related Compounds and Minerals

F. Brisse、David J. Stewart、Vlastimil Seidl 等 4 位作者1972-11-15Canadian Journal of Chemistry

The cubic pyrochlores Cd 2 Nb 2 O 7 , Cd 2 Ta 2 O 7 , Sn 2 Nb 2 O 7 , Sn 2 Ta 2 O 7 . Cd 2 Sb 7 O 7 , Ca 2 Sb 2 O 7 , Mn 2 Sb 2 O 7 , Pb 2 Sb 2 O 7 , and related compounds were prepared and investigated by a number of methods. On heating above 700°. Ca 2 Sb 2 O 7 (pyrochlore) transformed to Ca 2 Sb 2 O 7 (weberite), w…

Advanced Condensed Matter PhysicsNuclear materials and radiation effectsChemical Synthesis and Characterization

The crystal and molecular structure of trehalose dihydrate

Tooru Taga、Masanori Senma、K. Osaki1972-11-15Acta Crystallographica Section B

The crystal structure of trehalose dihydrate has been solved by direct methods and refined to an R index of 0-057 using anisotropic refinement. The space group is P212121 and four formula units of C12HzzOz~.2HzO are contained in the unit cell of dimensions a= 17.90, b= 12.21 and c= 7.586 A. The two glucopyranose resid…

Enzyme Structure and FunctionMicrobial Metabolites in Food BiotechnologyDiet, Metabolism, and Disease

Interference of Resonant and Nonresonant Three-Wave Mixing in Diamond

M. D. Levenson、Christos Flytzanis、N. Bloembergen1972-11-15Physical review. B, Solid state

We have used the second harmonic of a Nd: glass laser and a continuously tunable dye laser to measure the variation of the third-order nonlinear susceptibility ${|{\ensuremath{\chi}}^{(3)}(\ensuremath{-}2{\ensuremath{\omega}}_{1}+{\ensuremath{\omega}}_{2}, {\ensuremath{\omega}}_{1}, {\ensuremath{\omega}}_{1}, \ensurem…

Diamond and Carbon-based Materials ResearchAdvanced Fiber Laser TechnologiesPhotorefractive and Nonlinear Optics

Thermal Conductivity of II-VI Compounds and Phonon Scattering byFe2+Impurities

Glen A. Slack1972-11-15Physical review. B, Solid state

The thermal conductivities $\ensuremath{\kappa}$ of over twenty different single crystals of synthetic ZnO, ZnS, ZnSe, ZnTe, CdTe, and of natural, cubic ZnS have been measured from temperatures of 3 to 300 K. The results for the undoped crystals above 30 K can be scaled using the parameter $\overline{M}\ensuremath{\de…

Advanced Thermoelectric Materials and DevicesThermal properties of materialsThermography and Photoacoustic Techniques

Two-Dimensional Character of the Conduction Bands ofd-Band Perovskites

T. Wolfram1972-11-13Physical Review Letters

The lowest conduction bands of a number of perovskites are determined principally by the ($\mathrm{pd}\ensuremath{\pi}$) interaction which mixes the ${t}_{2g} d$ orbitals of the transition-metal ion with the $p$ orbitals of the oxygen. Because of the planar character of the ($\mathrm{pd}\ensuremath{\pi}$) interaction,…

Ferroelectric and Piezoelectric MaterialsMultiferroics and related materialsElectronic and Structural Properties of Oxides

Determination of the Electron Density Matrix from X-Ray Diffraction Data

William L. Clinton、L. J. Massa1972-11-13Physical Review Letters

We present a method for the conversion of x-ray diffraction data into an electron density which reflects the antisymmetry of the N-electron wave function.Received 24 January 1972DOI:https://doi.org/10.1103/PhysRevLett.29.1363©1972 American Physical Society

Advanced Chemical Physics StudiesX-ray Spectroscopy and Fluorescence AnalysisElectron and X-Ray Spectroscopy Techniques

Birefringence of SrTiO3Produced by the 105°K Structural Phase Transition

E. Courtens1972-11-13Physical Review Letters

Accurate birefringence measurements on monodomain SrTi${\mathrm{O}}_{3}$ platelets give important information about the fluctuations associated with the second-order structural phase transition. Above the transition, the monodomain character is announced by a birefringence tail caused by anisotropic fluctuations. Beca…

Ferroelectric and Piezoelectric MaterialsAcoustic Wave Resonator TechnologiesSolid-state spectroscopy and crystallography

Mercury Detection by Means of Thin Gold Films

John J. McNerney、Peter R. Buseck、R. C. Hanson1972-11-10Science

The adsorption of elemental mercury vapor on a thin (several hundred angstroms) gold film produces resistance changes in the film. An instrument for the detection of mercury based on this phenomenon is simple and rapid and requires no chemical separations other than passage of the vapor sample through a few standard d…

Semiconductor materials and devicesPlasma Diagnostics and ApplicationsCopper Interconnects and Reliability

Sessile drop profiles: corrected methods for surface tension and spreading coefficients

J. F. Padday1972-11-07Proceedings of the Royal Society of London A Mathematical and Physical Sciences

Abstract The height of a sessile drop first increases as the drop size increases and then diminishes to a limiting value for very large drops. The variation of sessile drop height with drop size has been calculated and is given in graphical form for a very wide range of drop size and of contact angle. These data are t…

Surface Modification and SuperhydrophobicityAdvanced Sensor and Energy Harvesting MaterialsNanomaterials and Printing Technologies

Surface tension and capillary rise

Alan J. Walton1972-11-01Physics Education

The author criticizes the shortcomings of the usual text book explanations of surface tension and capillary rise which are two quite different types of phenomena.

Surface Modification and Superhydrophobicity

Study of the pyrolysis of saturated chlorinated polyethylene fibers

N. Saglio、Ph. Berticat、Guy Vallet1972-11-01Journal of Applied Polymer Science

Abstract The thermal degradation of saturated chlorinated polyethylene in powder and fiber form has been studied. Direct observations of fiber length variations have enabled us to prove the reactional mechanisms proposed. In the temperature range of 200°–300°C, the material exhibits some fluidity. Its degradation is e…

Polymer crystallization and propertiesPolymer Nanocomposites and PropertiesPolymer Foaming and Composites

Tensile yield energy in glassy polymers

Christopher W. Macosko、Gary J. Brand1972-11-01Polymer Engineering and Science

Abstract An activation energy theory of yielding in glassy polymers has been proposed by Starita and Keaton. It predicts a linear relation between energy to yield and test temperature. This concept was tested and found valid for five amorphous polymers; poly(methyl methacrylate), polycarbonate, polyarylsulfone, polysu…

Polymer crystallization and propertiesMaterial Dynamics and PropertiesPolymer Nanocomposites and Properties

Stacking fault propagation from a coherent twin boundary

T. Malis、D. J. Lloyd、K. Tangri1972-11-01Philosophical magazine

Stacking faults nucleated at an annealing twin boundary in pure nickel are analysed by electron microscopy. The formation of the stacking faults is qualitatively explained in terms of the forces acting on the partial dislocations in the annealing twin boundary and in the matrix. The critical factors are found to be th…

Microstructure and mechanical propertiesHigh-Velocity Impact and Material BehaviorElectromagnetic Effects on Materials

Growth of Ice IV and Equilibrium Curves between Liquid Water, Ice IV, Ice V and Ice VI

Ken Nishibata1972-11-01Japanese Journal of Applied Physics

The phase diagram of water at moderate pressures is studied by a dielectric measurement for solid-solid transitions and further by a volume change method for liquid-ice VI transition. The metastable phase ice IV can be made from ice VI on decreasing the pressure at temperatures from -13.6 to -14.6°C. The growth and th…

Material Dynamics and Propertiesnanoparticles nucleation surface interactions

Localisation of 4d1 Electrons near Protons in MoO3, Single Crystals (ESR Measurements)

G. Sperlich、Gerard W. Frank、W. Rhein1972-11-01physica status solidi (b)

Abstract It is shown by ESR‐measurements on differently treated single crystals of MoO 3 that in these crystals the localisation of molybdenum 4d 1 electrons is always connected with the presence of protons. We determine the parameters of the transferred hyperfine interaction tensor.

Luminescence Properties of Advanced MaterialsGlass properties and applicationsTransition Metal Oxide Nanomaterials

Oxidized polyethylenimine

Howard C. Haas、Norman W. Schuler、Ruby L. MacDonald1972-11-01Journal of Polymer Science Part A-1 Polymer Chemistry

Abstract Polyethylenimine (PEI) has been oxidized with aqueous hydrogen peroxide to yield a hygroscopic, water‐soluble, slightly basic, yellow polymeric solid (OPEI) containing about 25% oxygen. Some chain degradation accompanies oxidation. The nature of the product varies somewhat with preparative conditions. OPEI, i…

Advanced Polymer Synthesis and CharacterizationMicroplastics and Plastic PollutionDendrimers and Hyperbranched Polymers