Ab initio evaluation of the fine structure of the oxygen molecule

1974 ◽  
Vol 61 (5) ◽  
pp. 1708-1716 ◽  
Author(s):  
Stephen R. Langhoff
Keyword(s):  
Fine Structure ◽  
Ab Initio ◽  
Oxygen Molecule

Role of oxygen vacancy in dissociation of oxygen molecule on SOFC cathode: Ab initio molecular dynamics simulation

2016 ◽  
Vol 285 ◽  
pp. 209-214 ◽  
Author(s):  
Shinya Sugiura ◽  
Yasushi Shibuta ◽  
Kohei Shimamura ◽  
Masaaki Misawa ◽  
Fuyuki Shimojo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Oxygen Vacancy ◽  
Ab Initio ◽  
Oxygen Molecule ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Sofc Cathode

The 3s23p3d 3Fo term in the Si-like spectrum of Fe (Fe XIII)1This article is part of a Special Issue on the 10th International Colloquium on Atomic Spectra and Oscillator Strengths for Astrophysical and Laboratory Plasmas.

2011 ◽  
Vol 89 (4) ◽  
pp. 403-412 ◽  
Author(s):  
Elmar Träbert ◽  
Yasuyuki Ishikawa ◽  
Juan A. Santana ◽  
Giulio Del Zanna
Keyword(s):  
Fine Structure ◽  
Ab Initio Calculations ◽  
Solar Corona ◽  
Ab Initio ◽  
Oscillator Strengths ◽  
Special Issue ◽  
International Colloquium ◽  
10Th International Colloquium ◽  
Laboratory Plasmas ◽  
Cast Doubt

The structure of Si-like ions is discussed for the example of iron (spectrum Fe XIII). The 3s23p3d 3Fo term with its three fine structure levels of very different lifetimes has eluded the early observations. Meanwhile, complementary experimental techniques have permitted to track these levels. Theory has also evolved from approximate techniques to accurate ab initio calculations, the results of which cast doubt on some earlier Fe XIII line identifications and guide the search for and the identification of the correct lines in solar corona spectra.

scholarly journals Surface Structure of CdSe Nanorods Revealed by Combined X-ray Absorption Fine Structure Measurements and ab Initio Calculations

2007 ◽  
Vol 111 (1) ◽  
pp. 75-79 ◽  
Author(s):  
Deborah M. Aruguete ◽  
Matthew A. Marcus ◽  
Liang-shi Li ◽  
Andrew Williamson ◽  
Sirine Fakra ◽  
...  
Keyword(s):  
Fine Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Surface Structure ◽  
X Ray ◽  
Absorption Fine ◽  
X Ray Absorption ◽  
Cdse Nanorods

Ab Initio XAFS and XANES Standards

1993 ◽  
Vol 307 ◽  
Author(s):  
J. J. Rehr ◽  
S. I. Zabinsky ◽  
R. C. Albers
Keyword(s):  
Fine Structure ◽  
Ab Initio ◽  
Multiple Scattering ◽  
State Of The Art ◽  
Experimental Measurements ◽  
Edge Structure ◽  
X Ray ◽  
Coordination Numbers ◽  
X Ray Absorption ◽  
Better Than

ABSTRACTAb initio x-ray-absorption fine structure (XAFS) and x-ray-absorption near edge structure (XANES) standards are developed for molecules and solids. These standard XAFS spectra are obtained from ab initio XAFS calculations, using an automated code, FEFF, which we have extended to include multiple-scattering (MS) and XANES calculations. Our treatment is based on state-of-the-art curved-wave MS theory. Sample results are presented and compared with experiment. We find that these theoretical standards are comparable with experimental measurements, yielding distance determinations better than 0.02 Å and coordination numbers better than 20%. Our approach also gives a new MS interpretation of the σ* shape-resonances in XANES.

Spectroscopy, resolution, and ab initio calculation of vibronic fine structure in the optical absorption of Rh(III) doped in NaCl

1999 ◽  
Vol 110 (14) ◽  
pp. 6849-6857 ◽  
Author(s):  
Carl Ribbing ◽  
Ben Gilliams ◽  
Arnout Ceulemans ◽  
Kristine Pierloot ◽  
Dirk Vandenbroucke ◽  
...  
Keyword(s):  
Fine Structure ◽  
Optical Absorption ◽  
Ab Initio ◽  
Ab Initio Calculation
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