The maximum bond energy structure method in its original form was limited to σ-bond systems. It has been shown that the maximum overlap symmetry orbital (MOSO) procedure can be performed to construct the maximum bond energy symmetry orbitals, and the maximum bond energy structure method can be extended further by use of the basic calculation process of the MOSO method. The extended maximum bond energy structure method based on maximum bond energy symmetry orbital calculation can be applied to not only σ-bond systems, but also other complex molecular systems involving multiple bonds and/or conjugated bonds, and the optimized geometries and other calculated results presented in the present paper are, on the whole, in good agreement with the experimental data and can compare very well with the ab initio calculation results and MINDO/3 results, which show that the extended method is reasonable. Because the calculation procedure is much easier to perform than ab initio and other semiempirical molecular orbital calculation procedures, the extended maximum bond energy structure method may be feasible even in very large molecular systems.
|Number of pages||12|
|Journal||Journal of Molecular Structure: THEOCHEM|
|State||Published - 1994|
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry