Application of extended Hückel theory to the geometry of molecules: propylene, methylallene and methylketene

1 March 1970

journal article
research article
Published by Taylor & Francis in Molecular Physics

Vol. 18 (3) , 401-407
https://doi.org/10.1080/00268977000100431

Abstract

The extended Hückel method has been applied to the calculation of the geometry of propylene, methylallene and methylketene. A good result is obtained for the CCC angle in these compounds as compared with the experimental data. The choice of the value for the H(1s) orbital exponent and the constant in the expression for the non-diagonal elements H_ij is discussed.

Keywords

This publication has 22 references indexed in Scilit:

Internal Rotation in Propane: Reanalysis of the Microwave Spectrum and Quantum-Mechanical Calculations
The Journal of Chemical Physics, 1968
Extended Hückel method: Calculation of the ethylene force field
Theoretical Chemistry Accounts, 1968
General perturbation theory for the extended
Molecular Physics, 1968
Semi‐empirical prediction of bond lengths and conformations
Recueil des Travaux Chimiques des Pays-Bas, 1968
Molecular orbitals for general polyatomic molecules. I
The Journal of Physical Chemistry, 1967
LCAO SCF Computations for Ammonia
The Journal of Chemical Physics, 1966
Conformational Analysis of Macromolecules. II. The Rotational Isomeric States of the Normal Hydrocarbons
The Journal of Chemical Physics, 1966
Extended Hückel calculations on some conformational problems
Recueil des Travaux Chimiques des Pays-Bas, 1966
The Electronic Structure of the Vanadyl Ion
Inorganic Chemistry, 1962
Internuclear distances in keten from spectroscopic measurements
Spectrochimica Acta, 1959