scholarly journals A self-consistent transport model for molecular conduction based on extended Hückel theory with full three-dimensional electrostatics

2005 ◽  
Vol 123 (6) ◽  
pp. 064707 ◽  
Author(s):  
F. Zahid ◽  
M. Paulsson ◽  
E. Polizzi ◽  
A. W. Ghosh ◽  
L. Siddiqui ◽  
...  
Keyword(s):  
Transport Model ◽  
Three Dimensional ◽  
Extended Huckel Theory ◽  
Extended Hückel ◽  
Hückel Theory ◽  
Self Consistent ◽  
Extended Hückel Theory ◽  
Molecular Conduction

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.

Sign in / Sign up

Export Citation Format

Share Document