Search results for "Names"
showing 10 items of 6843 documents
Experimental investigations of two doubly excited NI multiplets
2005
Experimental Stark-broadening studies of two NI multiplets ( 1 D)3s 2 D - ( 1 D)3p 2 D° and ( 1 D)3s 2 D - ( 1 D) 3 p 2 F° are reported. Measurements were performed using a wall-stabilized arc operated at atmospheric pressure in helium with small amounts of nitrogen and hydrogen. The Stark broadening parameters: the electron impact width (w e ) and shift (d e ) have been determined.
Revealing the Electronic Structure and Optical Properties of CuFeO2 as a p-Type Oxide Semiconductor
2021
Delafossite CuFeO2 is a p-type oxide semiconductor with a band gap of ∼1.5 eV, which has attracted great interests for applications in solar energy harvesting and oxide electronics. However, there are still some discrepancies in the literature regarding its fundamental electronic structure and transport properties. In this paper, we use a synergistic combination of resonant photoemission spectroscopy and X-ray absorption spectroscopy to directly study the electronic structure of well-defined CuFeO2 epitaxial thin films. Our detailed study reveals that CuFeO2 has an indirect and d-d forbidden band gap of 1.5 eV. The top of the valence band (VB) of CuFeO2 mainly consists of occupied Fe 3d sta…
Influence of Compensating Defect Formation on the Doping Efficiency and Thermoelectric Properties of Cu2-ySe1–xBrx
2015
The superionic conductor Cu_(2−δ)Se has been shown to be a promising thermoelectric at higher temperatures because of very low lattice thermal conductivities, attributed to the liquid-like mobility of copper ions in the superionic phase. In this work, we present the potential of copper selenide to achieve a high figure of merit at room temperature, if the intrinsically high hole carrier concentration can be reduced. Using bromine as a dopant, we show that reducing the charge carrier concentration in Cu_(2−δ)Se is in fact possible. Furthermore, we provide profound insight into the complex defect chemistry of bromine doped Cu_(2−δ)Se via various analytical methods and investigate the conseque…
Study of the annealing conditions and photoelectrochemical characterization of a new iron oxide bi-layered nanostructure for water splitting
2016
Iron oxide nanostructures have emerged as promising materials for being used as photocatalysts for hydrogen production due to their advantageous properties. However, their low carrier mobility and short hole diffusion length limit their efficiency in water splitting. To overcome these drawbacks, in the present study, we synthetized a new hematite (alpha-Fe2O3) bi-layered nanostructure consisting of a top nanosphere layer and a nanotubular underneath one by electrochemical anodization. Annealing parameters such as temperature, heating rate and atmosphere were studied in detail in order to determine the optimum annealing conditions for the synthetized nanostructure. The obtained new bi-layere…
A semiempirical method based on geminal functions
1968
An attempt has been made to develop a semiempirical method which considers only the n- and π-electrons, with the eigenfunctions expressed as an antisymmetrized product of two-electron functions or geminals. These geminals are expressed as a linear combination of products of Huckel-type MO's and the matrix elements are evaluated assuming the strong orthogonality condition to hold among the geminals, with an average effective Hamiltonian where the interaction between paired electrons is explicitly included.
Nature of the ring-closure process along the rearrangement of octa-1,3,5,7-tetraene to cycloocta-1,3,5-triene from the perspective of the electron lo…
2011
We analyze the behavior of the energy profile of the ring-closure process for the transformation of (3Z,5Z)-octa-1,3,5,7-tetraene 5 to (1Z,3Z,5Z)-cycloocta-1,3,5-triene 6 through a combination of electron localization function (ELF) and catastrophe theory (CT). From this analysis, concepts such as bond breaking/forming processes, formation/annihilation of lone pairs, and other electron pair rearrangements arise naturally through the reaction progress simply in terms of the different ways of pairing up the electrons. A relationship between the topology and the nature of the bond breaking/forming processes along this rearrangement is reported. The different domains of structural stability of …
Ab initio molecular orbital study of SenS4−nN4 (n = 0−4)
1995
Abstract We report an ab initio study of Se n S 4− n N 4 ( n = 0−4). The full geometry optimization for each molecule was performed at the Hartree-Fock level of theory involving the MIDI-4 ∗ basis sets for atomic orbitals. The correction for electron correlation was carried out for optimized geometries by utilizing the second-order Moller-Plesset (MP2) perturbation theory. The fundamental vibrations calculated for all molecular species verified that all molecules lie at the local minima. All molecules showed cage structures similar to those observed experimentally for S 4 N 4 and Se 4 N 4 . The calculated bond parameters of S 4 N 4 and Se 4 N 4 were in good agreement with the experimental v…
High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview
2008
Effects of increased basis-set size as well as a correlated treatment of the diagonal Born-Oppenheimer approximation are studied within the context of the high-accuracy extrapolated ab initio thermochemistry (HEAT) theoretical model chemistry. It is found that the addition of these ostensible improvements does little to increase the overall accuracy of HEAT for the determination of molecular atomization energies. Fortuitous cancellation of high-level effects is shown to give the overall HEAT strategy an accuracy that is, in fact, higher than most of its individual components. In addition, the issue of core-valence electron correlation separation is explored; it is found that approximate add…
Perturbative treatment of triple excitations in internally contracted multireference coupled cluster theory.
2012
Internally contracted multireference coupled cluster (ic-MRCC) methods with perturbative treatment of triple excitations are formulated based on Dyall's definition of a zeroth-order Hamiltonian. The iterative models ic-MRCCSDT-1, ic-MRCC3, and their variants ic-MRCCSD(T), ic-MRCC(3) which determine the energy correction from triples by a non-iterative step are consistent in the single-reference limit with CCSDT-1a, CC3, CCSD(T), and CC(3), respectively. Numerical tests on the potential energy surfaces of BeH(2), H(2)O, and N(2) as well as on the structure and harmonic vibrational frequencies of the ozone molecule show that these methods account very well for higher order correlation effects…
Structural and vibrational study of the tautomerism of histamine free-base in solution.
2003
Infrared and Raman spectroscopy in H(2)O and D(2)O and quantum Density Functional calculations were used to determine the structure of histamine free-base in aqueous solution. A quantum mechanical study of the tautomeric equilibrium of histamine free-base in solution was performed at the 6-311G level. Electronic correlation energies were included by using the hybrid functional B3LYP. The solvent was simulated as a continuum characterized by a dielectric constant, and the quantum system (solute) was placed in an ellipsoidal cavity. Solute-solvent electrostatic interaction was calculated by means a multipolar moment expansion introduced in the Hamiltonian. Four relevant histamine conformation…