Huckel Molecular Orbitals in Homonuclear Diatomic Molecules - A Comment on the Extended Huckel Theory

1969 ◽  
Vol 16 (1-2) ◽  
pp. 5-10
Author(s):  
Chen-Hanson Ting
Keyword(s):  
Diatomic Molecules ◽  
Molecular Orbitals ◽  
Extended Huckel Theory ◽  
Extended Hückel ◽  
Hückel Theory ◽  
Homonuclear Diatomic Molecules ◽  
Extended Hückel Theory

VIBRONIC EXTENDED HÜCKEL THEORY AND THE FORCES IN MOLECULES

1999 ◽  
Vol 10 (07) ◽  
pp. 1177-1192 ◽  
Author(s):  
JORGE RICARDO LETELIER
Keyword(s):  
Diatomic Molecules ◽  
Molecular Orbitals ◽  
Total Force ◽  
Hydrogen Atoms ◽  
Extended Huckel Theory ◽  
Extended Hückel ◽  
Hückel Theory ◽  
Standard Output ◽  
A Charge ◽  
Extended Hückel Theory

A method is presented that allows the computation of the forces acting on the atoms in a molecule along each of the symmetry nuclear displacements coordinates. The method works within the Extended Hückel formalism and makes use of the standard output of a charge-iterated calculation. In this work, examples are given of the different contributions to the total force, arising from the populated molecular orbitals, that act on the atoms in several diatomic molecules and the shape of the vibrational potential is analyzed. Also, the distortions (Peierls) that take place in a linear triatomic system of hydrogen atoms is also examined under this viewpoint.

Iterative Extended Hückel Theory

1966 ◽  
Vol 45 (12) ◽  
pp. 4743-4744 ◽  
Author(s):  
Robert Rein ◽  
Nubuo Fukuda ◽  
Htain Win ◽  
George A. Clarke ◽  
Frank E. Harris
Keyword(s):  
Extended Huckel Theory ◽  
Extended Hückel ◽  
Hückel Theory ◽  
Extended Hückel Theory

Thienylpyrroles

1973 ◽  
Vol 28 (7-8) ◽  
pp. 464-467 ◽  
Author(s):  
V. Galasso ◽  
M. Milun ◽  
N. Trinajstić
Keyword(s):  
Dipole Moment ◽  
Charge Distribution ◽  
Relative Stability ◽  
Extended Huckel Theory ◽  
Extended Hückel ◽  
Hückel Theory ◽  
Anti Conformation ◽  
Extended Hückel Theory

The most probable conformation of the isomeric thienylpyrroles has been investigated using the HOFFMANN’S variant of the Extended HÜCKEL Theory. Planar syn conformation is predicted slightly more stable than anti for 2,2′-, 2,3′-, and 3,2′-isomers, while the 3,3′-isomer is predicted to have anti conformation slightly more stable than syn. For the two energetically most favourable conformations of each molecule the charge distribution and dipole moment have been calculated using the CNDO/2 method. The relative stability of these compounds has been also discussed.

On the Band Structure of Möbius Polymers

1983 ◽  
Vol 38 (8) ◽  
pp. 909-915
Author(s):  
Oskar E. Polansky
Keyword(s):  
Band Structure ◽  
Extended Huckel Theory ◽  
Extended Hückel ◽  
Hückel Theory ◽  
Cylindrical Form ◽  
Extended Hückel Theory

Abstract The π-band structure of Möbius polymers (M) is compared with that of the open strip (F) and the cylindrical form (R) of the polymer considered. Under certain conditions, the bands of all these forms coincide. This is to be expected also for the σ-bands within the framework of extended Hückel theory.

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