A generalized non-perturbative polarized-orbital method for electron and positron scattering from atomic systems

1995 ◽  
Vol 28 (12) ◽  
pp. 2487-2507 ◽  
Author(s):  
R P McEachran ◽  
L A Parcell ◽  
A D Stauffer
Keyword(s):  
Orbital Method ◽  
Positron Scattering ◽  
Atomic Systems

scholarly journals Recommended Positron Scattering Cross Sections for Atomic Systems

2019 ◽  
Vol 48 (2) ◽  
pp. 023102 ◽  
Author(s):  
Kuru Ratnavelu ◽  
Michael J. Brunger ◽  
Stephen J. Buckman
Keyword(s):  
Cross Sections ◽  
Positron Scattering ◽  
Atomic Systems ◽  
Scattering Cross ◽  
Scattering Cross Sections

Preparation, Electronic Structure and Optical Properties of the Electrochromic Thin Films

2004 ◽  
Vol 9 (4) ◽  
pp. 363-372 ◽  
Author(s):  
T. Lukaszewicz ◽  
A. Ravinski ◽  
I. Makoed
Keyword(s):  
Electrochromic Device ◽  
Orbital Method ◽  
Optical Parameters ◽  
Full Potential ◽  
Electrochromic Devices ◽  
Energy Bands ◽  
Conducting Film ◽  
Recombination Probability ◽  
Transparent Conducting ◽  
Smoluchowski Equations

A new multilayer electrochromic device has been constructed according to the following pattern: glass1/ITO/WO3/gel electrolyte/BP/ITO/glass2, where ITO is a transparent conducting film made of indium and tin oxide and with the surface resistance equal 8–10 Ω/cm2 . The electrochromic devices obtained in the research are characterized by great (considerable) transmittance variation between coloration and bleaching state (25–40% at applied voltage of 1.5 to 3 V), and also high coloration efficiency (above 100 cm2 /C). Selfconsistent energy bands, dielectric permittivity and optical parameters are calculated using a full-potential linear muffin-tin orbital method. The numerical solution of the Debye-Smoluchowski equations is developed for simulating recombination probability of Li+ ions in amorphous electrolyte.

ELASTIC PROPERTIES OF STRAINED FCC AND HCP IRON

1993 ◽  
Vol 07 (01n03) ◽  
pp. 207-211
Author(s):  
T. KRAFT ◽  
M. METHFESSEL ◽  
M. VAN SCHILFGAARDE ◽  
M. SCHEFFLER
Keyword(s):  
Energy Cost ◽  
Interplanar Distance ◽  
Orbital Method ◽  
Full Potential ◽  
Local Spin Density Approximation ◽  
Nearest Neighbour ◽  
Density Approximation ◽  
Neighbour Distance ◽  
Large Lattice ◽  
Fcc Phase

Using the full-potential linear muffin-tin orbital method within the local spin-density approximation we analyse the influence of the nearest neighbour distance on fcc(111) or hcp(0001) iron layers. The LDA-LSDA error in describing ferromagnetic phases is determined to be at least 15 mRy/atom. As a consequence of this error, our calculations favour paramagnetic ground states. In this sense, the reported results have some model character. However, our analysis of the elastic energy cost under distortions should hold for transition metals in general. Allowing relaxations of the interplanar distance the fcc phase can become energetically favourable over the hcp phase at large lattice mismatches. The main reason for this behaviour is the enhanced stiffness of the hcp interplanar bonds due to the shortening of the axial c/a ratio.

scholarly journals Molecular Hydrogen as a Lewis Base in Hydrogen Bonds and Other Interactions

Molecules ◽  
2020 ◽  
Vol 25 (14) ◽  
pp. 3294 ◽  
Author(s):  
Sławomir J. Grabowski
Keyword(s):  
Hydrogen Bonds ◽  
Molecular Hydrogen ◽  
Spectroscopic Properties ◽  
Lewis Base ◽  
Basis Set ◽  
Orbital Method ◽  
Topological Parameters ◽  
Theoretical Approaches ◽  
Strength Of Interaction ◽  
Moller Plesset

The second-order Møller–Plesset perturbation theory calculations with the aug-cc-pVTZ basis set were performed for complexes of molecular hydrogen. These complexes are connected by various types of interactions, the hydrogen bonds and halogen bonds are most often represented in the sample of species analysed; most interactions can be classified as σ-hole and π-hole bonds. Different theoretical approaches were applied to describe these interactions: Quantum Theory of ‘Atoms in Molecules’, Natural Bond Orbital method, or the decomposition of the energy of interaction. The energetic, geometrical, and topological parameters are analysed and spectroscopic properties are discussed. The stretching frequency of the H-H bond of molecular hydrogen involved in intermolecular interactions is considered as a parameter expressing the strength of interaction.

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