The microwave spectrum,structure, and dipole moment of the unstable molecule phosphaethene,CH2PH

A detailed rotational analysis of the microwave spectrum between 26.5 and 40 GHz of phosphaethene, CH₂PH, has been carried out. This molecule is the simplest member of a new class of unstable molecules—the phosphaalkenes. The species can be produced by pyrolysis of (CH₃)₂PH, CH₃PH₂ and also somewhat more efficiently from Si(CH₃)₃CH₂PH₂. Full first-order centrifugal distortion analyses have been carried out for both ¹²CH₂³¹PH and ¹²CH₂³¹PD yielding: A₀ = 138 503.20(21), B₀ = 16 418.105(26), and C₀ = 14 649.084(28) MHz for ¹²CH₂³¹PH. The 1₀₁-0₀₀μ_A lines have also been detected for ¹³CH₂PH, cis-CDHPH and trans-CHDPH. These data have enabled an accurate structure determination to be carried out which indicates: $\text{r(}\text{H}{}_{\mathrm{c}}\text{C}\text{) = 1.09 ± 0.015}\text{A}\text{?}\text{, ∠(}\text{H}{}_{\mathrm{c}}\text{CP}\text{) = 124.4 ± 0.8°; r(}\text{H}{}_{\mathrm{t}}\text{C}\text{) = 1.09 ± 0.015}\text{A}\text{?}\text{, ∠(}\text{H}{}_{\mathrm{t}}\text{CP}\text{) = 118.4 ± 1.2°; r(}\text{CP}\text{) = 1.673 ± 0.002}\text{A}\text{?}\text{, ∠(}\text{HCH}\text{) = 117.2 ± 1.2°; r(}\text{PH}\text{) = 1.420 ± 0.006}\text{A}\text{?}\text{, ∠(}\text{CPH}\text{) = 97.4 ± 0.4°}$. The dipole moment components have been determined as μ_A = 0.731 (2), μ_B = 0.470 (3), μ = 0.869 (3) D for CH₂PH; μ_A = 0.710 (2), μ_B = 0.509 (10), μ = 0.874 (7) D for CH₂PD.     

Normal coordinate calculations of benzenoid hydrocarbons: Classification and characterization of Aromatic planar vibrations in polyacenes

Classification methods for aromatic planar vibrations are presented. These methods involve the potential energy distribution analysis and a ring motion analysis, which makes it possible to classify collective motions of CC bonds in these systems into certain typical patterns. The planar vibrations of benzene and polyacenes up to pentacene are classified in this way, and the characteristic vibrations of these molecules are so described and analyzed. Normal coordinate calculations of naphthacene and pentacene have been carried out to illustrate the classification, and results were found to be very satisfactory.     

Supplementary Observations on the Chemistry of the Alkaloids of Berberine Series and Related Compounds. III. Fluorescence Spectra of the Alkaloids of Berberine Series and Their Related Compounds

The absorption maxima of the fluorescence spectra of the berberine series alkaloids are broadly distributed between 360 and 560 mμ. The fluorescence spectra of most substances of this series are very monotonous one having a single peak, the spectra of tetrahydrocoptisine and tetrahydroepiberberine are quite exceptional and consist of two wavy bands. The introduction of the auxochrome group into the molecule of “proto” compounds causes the decreasing of the fluorescence intensity and this effect is strongest in case of transition from protoberberine to berberine. That, tetrahydropalmatine does not show the distinct fluorescence spectrum band is the only incomprehensible fact.     

QCLDB—Quantum chemistry literature data base—a trial

A brief account of a quantum chemistry literature data base (QCLDB ) is described, which contains the key information of about 2000 papers of ab initio calculations of atoms and molecules published in 1977–1979. The QCLDB is stored in a computer and can be sorted and rearranged into author and substance indices. Selection of the items for each paper in a computer-readable data base is discussed.     

On the position and linewidth of M-shell vacancies in Ge to Zr: Many electron effects in 3p-core hole spectra

The X-ray photoelectron spectrum of atomic Kr in the M_2,3 (3p) region has been calculated from first principles using diagrammatic many-body theory. Also, the variation of the M_2,3-vacancy linewidth for the surrounding elements has been studied within an atomic framework, comparing the widths in the free atom and the solid state.     

Field-ion microscopy of GaAs and GaP

Clean surfaces of GaAs and GaP were studied by field-ion microscope (FIM). Field-ion images with ordered surfaces were first obtained in pure hydrogen, neon-50% hydrogen and pure neon gases at 78 K, by using channeltron electron multiplier arrays (CEMA). The field-ion images of GaAs were quite similar to those of GaP with respect to the surface structure and the image contrast. They showed the anisotropies of the ion emission and the surface structure between the [111] and $\text{[}\text{1}\text{1}\text{1}\text{]}$ orientations. Ring steps expected from a spherical surface were observed on the (111) and {100} planes, but not on the $\text{[}\text{1}\text{1}\text{1}\text{]}$ and {110} planes. The regional brightness of the FIM patterns was discussed in terms of the Knor and Müller model and the atomic and electronic structures of the surface. The image field of these crystals was much lower than that of metals usually used in FIM. For example, the image field strength for the hydrogen and GaAs system was about 1.1 V/Å. The reduction of the field necessary to image was also discussed in terms of the field penetration effect.     

A linear algorithm for the domination number of a series-parallel graph

A vertex u in an undirected graph G = (V, E) is said to dominate all its adjacent vertices and itself. A subset D of V is a dominating set in G if every vertex in G is dominated by a vertex in D, and is a minimum dominating set in G if no other dominating set in G has fewer vertices than D. The domination number of G is the cardinality of a minimum dominating set in G.The problem of determining, for a given positive integer k and an undirected graph G, whether G has a dominating set D in G satisfying ¦D¦ ≤ k, is a well-known NP-complete problem. Cockayne have presented a linear time algorithm for finding a minimum dominating set in a tree. In this paper, we will present a linear time algorithm for finding a minimum dominating set in a series-parallel graph.