Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry

Growth conditions for YBaCuO thin films are investigated. Films have been made by reactive e-beam coevaporation using three metal sources. In the best cases, as-made films are superconducting with Tc's (R = 0) up to 90 K and Jc's (at 4.2 K) above 107 A/cm2. Oxygen pressure, deposition temperature, as well as compositional dependencies of the films are presented. It is found that in conditions of lower oxygen, pressure films with average composition off the 1–2–3 stoichiometry have higher Tc's. For pressure 100 mTorr). The expanded c0's for these films cannot be reduced by a low temperature oxygen anneal. We suggest that metal-atom point-like defects are quenched into these films and we discuss a particular Ba-for-Y substitution model.

https://www.cambridge.org/core/services/aop-cambridge-core/content/view/S0884291400012498

Reactive coevaporation of YBaCuO superconducting films

The authors present a survey of the photoionization cross sections and photoelectron angular distributions for the outer $p$ subshell of the chalcogen atoms O, S, Se, and Te and the halogen atoms F, Cl, Br, and I. Results are presented in the Hartree-Fock approximation as well as in the central-potential-model approximation. An extensive analysis and comparison of the results obtained is presented which finds that exchange-interaction effects are strongest for the $n=3$ row elements.

/pdf/photoionization-of-chalcogen-and-halogen-atoms-cross-1tnx6selnp.pdf

Photoionization of chalcogen and halogen atoms: Cross sections and angular distributions

The energies and structures of the 28-electron tetraatomic molecules, composed of the first row nonmetallic elements:  N4 (1), CN2O (2), BFN2 (3), C2O2 (4), B2F2 (5), CBFO (6), C2FN (7), and BNO2 (8) have been studied uniformly by ab initio methods including coupled-cluster theory. New estimates of the stability of the N4 isomers, tetraazatetrahedrane and tetraazacyclobutadiene, are presented, and a new triplet NNNN open-chain isomer has been established computationally. Potential energy surfaces of the nonpolar 1 and the polar 2 are compared. Three-membered cyclic C2v fluorodiazaboririne has been found to be the most stable isomer similar to diazirinone (Chem. Phys. Lett. 1994, 227, 312). Linear triplet CO and BF dimers, OCCO, FBBF, and OCBF, are the most stable forms of 4, 5, and 6, respectively. The singlet cyanofluoromethylene, NCCF, the global energy minimum of 7, is 7 kcal/mol more stable than isomeric CNCF and 10 kcal/mol lower in energy than 3-fluoroazacycloprop-2-ylidene. The singlet and triplet ...

The 28-Electron Tetraatomic Molecules: N4, CN2O, BFN2, C2O2, B2F2, CBFO, C2FN, and BNO2. Challenges for Computational and Experimental Chemistry

Publisher Summary This chapter presents an account of the current preparative and structural aspects of chalcogen-halide chemistry. The chapter focuses on the inorganic chemistry of the binary chlorides, bromides, and iodides as well as on the corresponding hypervalent anionic and cationic halo derivatives; fluorides are referred to in only a few cases. The chapter discusses the variability of the structural and bonding properties of the “inert pair” systems of the chalcogens in their formally lower positive oxidation states that directly influences the reactivity and the nature of the variety of possible reaction products. This field of chemistry may serve as a model for bonding, structure, and the reactive properties of analogous s2 systems of the neighboring elements, such as Sb(III), Bi(III), or I(V). Current investigations, for example, on antimony(III) and arsenic(III) halogen compounds, have indicated quite similar structural principles as in Te(IV) analogues. In the series of the binary halides of selenium and tellurium, the crystal structure determinations of tellurium tetrafluoride and of tellurium tetrachloride on twinned crystals were the key to understanding the various and partly contradictory spectroscopic and other macroscopic properties, as well as the synthetic potential of the compounds. The chapter discusses the characteristic structural and bonding features of the halogen compounds of the chalcogen(IV) systems, in which the role of the inert pair determines much of the stereochemistry and reactive properties of the whole class of compounds. SCl4, as the only stable tetrahalide of sulfur besides SF4, is known to be easily prepared at temperatures below –34°C from the elements or from the reversible reaction of equimolar amounts of SC12 and chlorine.

Developments in chalcogen-halide chemistry

He(I) photoelectron spectroscopy of halogen atoms

He(I) photoelectron spectroscopy of diisocyanogen (CNNC)

He(I) photoelectron spectroscopy of transient species: The SeX2 molecules (X = F, Cl and Br)

UV photoelectron spectroscopy of transient species: germanium difluoride (GeF2)

Valence ionization energies of the unstable molecules ClSeCN and BrSeCN, obtained with He(Iα) photoelectron spectroscopy are presented. He(I) and He(II) spectra of the related stable compound Se(CN...

Ultraviolet photoelectron spectroscopy of the unstable molecules ClSeCN and BrSeCN and the stable Se(CN)2

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