Bimetal atom chemistry. 1. Synthesis, electronic absorption spectrum, and extended Hueckel/self-consistent field-X.alpha.-scattered wave molecular orbital analyses of the chromium-molybdenum (CrMo) molecule: relevance to alloy and bimetallic cluster catalysis

1977 ◽  
Vol 16 (11) ◽  
pp. 2871-2877 ◽  
Author(s):  
Werner. Klotzbuecher ◽  
Geoffrey A. Ozin ◽  
Joe G. Norman ◽  
Harold J. Kolari
Keyword(s):  
Absorption Spectrum ◽  
Electronic Absorption Spectrum ◽  
Molecular Orbital ◽  
Electronic Absorption ◽  
Scattered Wave ◽  
Bimetallic Cluster ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Atom Chemistry

scholarly journals The Hydroalumination of Acetylene. A Self Consistent Field Molecular Orbital Study.

1981 ◽  
Vol 35a ◽  
pp. 305-309 ◽  
Author(s):  
Odd Gropen ◽  
Arne Haaland ◽  
Sten Ahrland ◽  
Ingmar Persson ◽  
Kastriot Spahiu
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Study ◽  
Consistent Field ◽  
Orbital Study ◽  
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.

Ab initio molecular orbital calculations of the ground and excited states of the permanganate and chromate ions

1970 ◽  
Vol 320 (1541) ◽  
pp. 161-173 ◽  
Keyword(s):  
Molecular Orbital ◽  
Excited States ◽  
Slater Type Orbitals ◽  
Molecular Orbital Calculations ◽  
Field Equations ◽  
Chromate Ions ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
State Wavefunctions

The bonding in the permanganate and chromate ions is described by means of self-consistent field molecular orbital calculations employing a basis of Slater type orbitals expanded in Gaussian type functions. A new procedure for the solution of the self-consistent field equations is described and applied to the ions studied here. Excited state wavefunctions are calculated using configuration interaction considering all singly excited configurations involving all virtual and valence orbitals. The calculated transition energies and transition moments are compared with those from the experimental electronic spectra.

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