Electron population analysis of accurate diffraction data. IV. Evaluation of two-center formalisms in least-squares refinement

1972 ◽  
Vol 28 (6) ◽  
pp. 635-645 ◽  
Author(s):  
D. S. Jones ◽  
D. Pautler ◽  
P. Coppens
Keyword(s):  
Least Squares ◽  
Diffraction Data ◽  
Population Analysis ◽  
Electron Population

Electron Population Parameters from Least-Squares Refinement of X-ray Diffraction Data

Science ◽  
1970 ◽  
Vol 167 (3921) ◽  
pp. 1126-1128 ◽  
Author(s):  
P. Coppens ◽  
L. Csonka ◽  
T. V. Willoughby
Keyword(s):  
Least Squares ◽  
Diffraction Data ◽  
Population Parameters ◽  
X Ray Diffraction ◽  
Electron Population ◽  
X Ray

Electron Population Analysis by Full-Potential X-Ray Absorption Simulations

1999 ◽  
Vol 82 (11) ◽  
pp. 2398-2401 ◽  
Author(s):  
Yves Joly ◽  
Delphine Cabaret ◽  
Hubert Renevier ◽  
Calogero R. Natoli
Keyword(s):  
Population Analysis ◽  
Full Potential ◽  
Electron Population ◽  
X Ray ◽  
X Ray Absorption

Beschreibung der Richtung des elektrischen Dipolmomentvektors 14 durch Slater-Orbitalexponenten, / The Direction of the Electric Dipole Moment Vector μ⃗ as Inferred from Slater Orbital Exponents

1975 ◽  
Vol 30 (7-8) ◽  
pp. 550-553
Author(s):  
Paul Machmer
Keyword(s):  
Dipole Moment ◽  
Electric Dipole Moment ◽  
Electric Dipole ◽  
Population Analysis ◽  
Electron Population ◽  
Slater Orbital ◽  
Moment Vector ◽  
Molecular Ground State ◽  
Heteronuclear Molecules ◽  
Orbital Exponents

By means of Slater orbital exponents it is possible to differentiate between the positive and the negative end of the permanent electric dipole of diatomic heteronuclear molecules. Thus Slater orbital exponents hold a clue to the direction of the electric dipole moment vector μ⃗ of the molecular ground state. A comparison with electron population analysis is made.

EosFit7-GUI: a new graphical user interface for equation of state calculations, analyses and teaching

2016 ◽  
Vol 49 (4) ◽  
pp. 1377-1382 ◽  
Author(s):  
Javier Gonzalez-Platas ◽  
Matteo Alvaro ◽  
Fabrizio Nestola ◽  
Ross Angel
Keyword(s):  
Thermal Expansion ◽  
Data Analysis ◽  
User Interface ◽  
Equation Of State ◽  
Least Squares ◽  
Graphical User Interface ◽  
Diffraction Data ◽  
Equations Of State ◽  
Least Squares Fitting ◽  
Parametric Data

EosFit7-GUIis a full graphical user interface designed to simplify the analysis of thermal expansion and equations of state (EoSs). The software allows users to easily perform least-squares fitting of EoS parameters to diffraction data collected as a function of varying pressure, temperature or both. It has been especially designed to allow rapid graphical evaluation of both parametric data and the EoS fitted to the data, making it useful both for data analysis and for teaching.

Crystal structure of cis-Tetracarbonylbis(chloromercury)iron

1976 ◽  
Vol 29 (9) ◽  
pp. 1905 ◽  
Author(s):  
CL Raston ◽  
AH White ◽  
SB Wild
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Diffraction Data ◽  
Title Compound ◽  
Direct Methods ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
X Ray ◽  
Independent Molecules

The crystal structure of the title compound has been determined by direct methods from X-ray diffraction data and refined by least squares to a residual of 0.071 for 2647 'observed' reflections. Crystals are monoclinic, C2/c, a = 36.81(1), b = 11.181(2), c = 20.369(5) �, β = 95.28(3)�, Z = 32. There are four independent molecules in the asymmetric unit, all with the cis disposition of ligands (<Fe-Hg), 2.498 �; <Hg-Fe-Hg), 80.9�); in one of the molecules one of the carbonyl sites is occupied by a more substantial moiety, possibly a result of partial occupancy of HgCl as a result of disorder or decomposition.

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