Direct calculation of the bond order matrix in the molecular orbital theory of conjugated systems
- 1 January 1963
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 6 (1) , 85-92
- https://doi.org/10.1080/00268976300100091
Abstract
A direct method is given for the calculation of bond orders in a conjugated system. The method is based on the simple Hückel approximation. The time-consuming calculation of the individual energy levels and corresponding wave functions is avoided, and a simple qualitative insight into the structure of conjugated systems, even of large ones, is easily obtained. The main results are summarized in five conclusions at the end of this paper.Keywords
This publication has 3 references indexed in Scilit:
- Mobile Bond Orders in the Resonance and Molecular Orbital TheoriesThe Journal of Chemical Physics, 1958
- Recent Developments in Molecular Orbital TheoryPublished by Wiley ,1957
- The density matrix in self-consistent field theory I. Iterative construction of the density matrixProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1956