Structure determination of chemisorbed c(2×2)P/Fe(100) using angle-resolved photoemissionextended fine structure and self-consistent-field Xα scattered-wave calculations: Comparison with c(2×2)S/Fe(100)

1997 ◽  
Vol 55 (16) ◽  
pp. 10830-10840 ◽  
Author(s):  
W. R. A. Huff ◽  
Y. Chen ◽  
X. S. Zhang ◽  
L. J. Terminello ◽  
F. M. Tao ◽  
...  
Keyword(s):  
Fine Structure ◽  
Structure Determination ◽  
Scattered Wave ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Angle-Resolved Photoemission Extended Fine Structure Study Of Chemisorbed c(2×2)P/Fe(100): Comparison With Self-Consistent-Field Xα Scattered Wave Calculations

1996 ◽  
Vol 437 ◽  
Author(s):  
W.R.A. Huff ◽  
Y. Chen ◽  
X.S. Zhang ◽  
L.J. Terminello ◽  
F.M. Tao ◽  
...  
Keyword(s):  
Fine Structure ◽  
Linear Prediction ◽  
Spherical Wave ◽  
Scattered Wave ◽  
Interlayer Spacing ◽  
Structure Study ◽  
Consistent Field ◽  
Close Analysis ◽  
Self Consistent ◽  
Self Consistent Field

AbstractAngle-resolved photoemission extended fine structure (ARPEFS) was used to determine the structure of c(2×2)P/Fe(100) for the first time. P 1s core-level photoemission data were collected normal to the (100) surface and 45° off-normal along the [011] direction at room temperature. A close analysis of the auto-regressive linear prediction based Fourier transform and multiple-scattering spherical-wave calculations indicate that the P atoms adsorb in the high-coordination four-fold hollow sites. The P atoms bond 1.02 Å above the first layer of Fe atoms and the Fe-P-Fe bond angle is 140.6°. Additionally, it was determined that there is no expansion of the Fe surface. Self-consistent-field Xα scattered wave calculations were performed for the c(2×2)P/Fe(100) and the c(2×2)S/Fe(100) systems. These independent results are in excellent agreement with this P/Fe structure and the S/Fe structure previously published, confirming the ARPEFS determination that the Fe1-Fe2 interlayer spacing is contracted from the bulk value for S/Fe but not for P/Fe.

scholarly journals The General MCSCF Method with Full Symmetry Reduction

1990 ◽  
Vol 43 (5) ◽  
pp. 439 ◽  
Author(s):  
Clemens CJ Roothaan
Keyword(s):  
Quadratic Convergence ◽  
Symmetry Reduction ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Full Symmetry

A general multi-configuration self-consistent field (MCSCF) model is presented. The model permits the determination of wavefunctions for a collection of different physical states, achieves all possible group-theoretical reductions, and exhibits quadratic convergence.

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