Compared electronic structure of negative ions M p C− n : I. Normal elements in Hückel theory

1989 ◽  
pp. 381-386
Author(s):  
M. Leleyter
Keyword(s):  
Electronic Structure ◽  
Negative Ions ◽  
Hückel Theory

Band Structure Theory for Extended Systems

2020 ◽  
pp. 246-278
Author(s):  
Jochen Autschbach
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Electron Gas ◽  
Three Dimensional ◽  
Structure Theory ◽  
Crystal Lattices ◽  
Hückel Theory ◽  
Periodic Linear ◽  
Crystal Orbitals ◽  
Dimensional Crystal

The electronic structure of infinite periodic systems (crystals) is treated with band structure theory, replacing molecular orbitals by crystal orbitals. The chapter starts out by introducing the electron gas and definitions of the Fermi momentum, the Fermi energy, and the density of states (DOS). A periodic linear combination of atomic orbitals (LCAO) type treatment of an infinite periodic system is facilitated by the construction of Bloch functions. The notions of energy band and band gap are discussed with band structure concepts, using the approximations made in Huckel theory (chapter 12). One, two, and three-dimensional crystal lattices and the associated reciprocal lattices are introduced. The band structures of sodium metal, boron nitride, silicon, and graphite, are discussed as examples of metals, insulators, semi-conductors, and semi-metals, respectively. The chapter concludes with a brief discussion of the projected DOS and measures to determine bonding or antibonding interactions between atoms in a crystal.

An Assessment of Electronic Exchange in Phosphomolybdates

1990 ◽  
Vol 206 ◽  
Author(s):  
David J. Singh ◽  
Susan A. Jansen ◽  
Harry Mazurek ◽  
Guy Crocco
Keyword(s):  
Cyclic Voltammetry ◽  
Electronic Structure ◽  
Epr Spectroscopy ◽  
Metal Ion ◽  
Molecular Orbital Calculations ◽  
Structural Rigidity ◽  
Hückel Theory ◽  
Metal Metal ◽  
Ion Substitution ◽  
Acrylic Acids

ABSTRACTIn the synthesis of polyacrylates, a necessary step involves the conversion of acroleins to acrylic acids- a process catalysed by Mo oxides. We have directed our work towards the elucidation of the electronic structure of the most stable structure of 12-heteromolybdate, ie. the α-keggin unit, using EPR spectroscopy, Cyclic Voltammetry, and molecular orbital calculations based on the extended Huckel theory. Metal ion substitution has been shown to have negligible effect on the electronic structure of the keggin unit thus rationalising previous arguments of structural rigidity. Electronic exchange has been shown to be facilitated through metal-metal interaction.

Electronic structure of FO and its negative ions

1991 ◽  
Vol 176 (3-4) ◽  
pp. 287-292 ◽  
Author(s):  
Peter Haaland
Keyword(s):  
Electronic Structure ◽  
Negative Ions

Electronic Structure of the Transition Elements

1973 ◽  
Vol 51 (6) ◽  
pp. 644-647
Author(s):  
K. M. S. Saxena ◽  
S. Fraga
Keyword(s):  
Electronic Structure ◽  
Excited States ◽  
Ground State ◽  
Ground States ◽  
Negative Ions ◽  
State Function ◽  
Transition Elements ◽  
Hartree Fock ◽  
Positive Ions ◽  
Single Set

Numerical Hartree–Fock functions have been determined for the ground states and first excited states of the configurations 3dN4s0 and 3dN4s2 for the negative ions, neutral atoms, and first four positive ions of all the transition elements. The validity of the approximation, embodied in the use of a single set of parameters determined from the ground state function of a configuration for the prediction of the spectroscopic levels arising from it, has been examined in detail in the case of Fe I, 3d64s2, where independent calculations have been carried out for all the excited states.

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