Extended hückel calculations on bis-imidazole low-spin ferriporphyrins

1981 ◽  
Vol 7 (4) ◽  
pp. 276-276
Author(s):  
J. Plewa ◽  
E. Goldammer ◽  
E. Westhoff
Keyword(s):  
Extended Hückel ◽  
Extended Hückel Calculations

scholarly journals Extended Hückel Calculations in Spectral and Magnetic Studies of Two Distortion Isomers of Bis(1,3-diaminobutane)copper(II) Perchlorate.

1995 ◽  
Vol 49 ◽  
pp. 585-588 ◽  
Author(s):  
Rolf Uggla ◽  
Milan Melník ◽  
Jaana Valo ◽  
Aarne Pajunen ◽  
Markku R. Sundberg ◽  
...  
Keyword(s):  
Magnetic Studies ◽  
Extended Hückel ◽  
Extended Hückel Calculations

Relativistically parameterized extended Hückel calculations

1981 ◽  
Vol 43 (3) ◽  
pp. 557-580 ◽  
Author(s):  
P. Pyykkö ◽  
L. Wiesenfeld
Keyword(s):  
Extended Hückel ◽  
Extended Hückel Calculations

A Modified Extended Hückel Calculations For Q1D-Graphites

1990 ◽  
Vol 214 ◽  
Author(s):  
D. Raković ◽  
R. Kostić ◽  
S. Krstić ◽  
I. Davidova ◽  
B. L. Fayfel ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Density Of States ◽  
Computational Results ◽  
Two Dimensional ◽  
Electronic Density ◽  
Electronic Density Of States ◽  
Energy Gaps ◽  
Extended Hückel ◽  
Extended Hückel Calculations

ABSTRACTIn this paper we have computed electronic density of states for several Q1D graphites: polyacene (PA), polyacenacene (PAA), polyphenanthrene (PP), polyphenanthrophenanthrene (PPhP), and polyperinaphthalene (PPN). The modified extended Hiickel method for finite Q1D chains has been adopted. The change of the electronic properties due to the growth of the Q1D-graphites toward the two-dimensional direction, starting from trans-polyacetylene, cis-polyacetylene or poly(p-phenylene), is discussed. Our calculations show that PA, PAA, and PPN are intrinsic conductors, while PP and PPh are semiconductors with energy gaps of 1,4 eV and 0,8 eV, respectively. The comparison with other computational results is presented.

Extended Hückel calculations on functional and structural models of the FeMo-cofactor of nitrogenase

Polyhedron ◽  
2001 ◽  
Vol 20 (1-2) ◽  
pp. 27-36 ◽  
Author(s):  
Frédéric Barrière ◽  
Christopher J Pickett ◽  
Jean Talarmin
Keyword(s):  
Structural Models ◽  
Extended Hückel ◽  
Femo Cofactor ◽  
Extended Hückel Calculations

Naphthalene and azulene adsorption on Pt(111). Extended Hückel calculations

1983 ◽  
Vol 98 (6) ◽  
pp. 536-540 ◽  
Author(s):  
A. Gavezzotti ◽  
E. Ortoleva ◽  
M. Simonetta
Keyword(s):  
Extended Hückel ◽  
Extended Hückel Calculations

Inner shell spectroscopy of (η5-C5H5)2TiCl2, (η5-C5H5)TiCl3, and TiCl4

1993 ◽  
Vol 71 (10) ◽  
pp. 1632-1644 ◽  
Author(s):  
A.T. Wen ◽  
A.P. Hitchcock
Keyword(s):  
Energy Loss ◽  
Gas Phase ◽  
Electric Dipole ◽  
Oscillator Strengths ◽  
Extended Hückel ◽  
Cyclopentadienyl Complexes ◽  
Dipole Scattering ◽  
Electron Energy Loss ◽  
Extended Hückel Calculations ◽  
Electron Energy Loss Spectra

Oscillator strengths for C 1s excitation of gas phase Cp2TiCl2 and CpTiCl3 (Cp = η5-C5H5), and Cl 2p and Ti 2p excitation of gas phase Cp2TiCl2, CpTiCl3, and TiCl4 have been derived from electron energy loss spectra recorded under electric dipole scattering conditions. The C 1s spectra are interpreted with the aid of semiempirical extended Hückel calculations and comparisons with the C 1s spectra of other cyclopentadienyl complexes. The Ti 2p spectra are interpreted using the extended Hückel results and comparisons with atomic multiplet–crystal field calculations for Ti4+ taken from the literature.

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