Synchrotron radiation studies of the orientation of thin silicon phthalocyanine dichloride film on HOPG substrate

Thin silicon Phthalocyanine dichloride films on HOPG were prepared and the sample was heated in the vacuum with laser.The thickness of the thin sample on HOPG was checked by X-ray photoemission spectroscopy.The orientation of the molecules in respect to the substrate plane Was investigated by measuring the silicon K-edge near edge X-ray absorption fine structure(NEXAFS).In the NEXAFS spectra of the thin sample,two clear peaks which were assigned to 1s→σ*Si-N and 1s→σ*Si-C1 appeared around 1847.2 eV and 1843.1 eV respectively.The intensities of the resonance peaks showed strong polarization dependence.A quantitative analysis of the polarization dependence revealed that the Si-N bond tended to lie down while the Si-C1 bond was out of the molecular plane.     

A theoretical study of transition metal hydroxides: CuOH,AgOH and AuOH

Calculations have been performed on the transition metal hydroxides CuOH, AgOH, and AuOH using SCF and the coupled-cluster with singles, doubles, and perturbative triples (CCSD(T)) methods. The relativistic effect was included in the third-order Douglas—Kroll approximation. Equilibrium geometries, dissociation energies, vibrational frequencies, and dipole moments are reported for the ground state of each species. The relativistic stability of the valence s orbital weakens the ionic character and strengthens the covalent character of the metal—OH bond. For CuOH and AgOH the calculated results show good agreement with available experiment. The anomalous behaviour of AuOH is discussed from the relativistic point of view.     

Synchrotron radiation studies of the orientation of thin silicon phthalocyanine dichloride film on HOPG substrate

Thin silicon phthalocyanine dichloride films on HOPG were prepared and the     

A CASCI-MRMP method based on Kohn—Sham orbitals

Kohn-Sham orbitals are used in the previously proposed CASCI-MRMP scheme (a multi-reference M?ller-Plesset (MRMP) method with a complete active space configuration interaction (CASCI) reference function). That is, the CASCI wave function was constructed using the Kohn-Sham orbitals and used as a reference function of the MRMP to incorporate the remaining dynamical correlation. The scheme was applied to the potential curves of the ground and low-lying excited states of N₂, the potential curve of the ground state of CO, the barrier height of the H₂CO → H₂ + CO reaction, the valence π-π? and Rydberg excited states of benzene, and the low-lying excited states of ozone. Good agreement between the theory, experiment, and some benchmark calculations was obtained. The various orbitals which are investigated here do not give very different results. Rather, the choice of active space makes a considerable difference, and in particular the perturbation calculation is proved to be very important.     

ChemInform Abstract: Processing Strategy for Producing Highly Anisotropic Silicon Nitride.

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