Molecular maximum bond energy structures from maximum overlap symmetry hybrid orbid calculation

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2 Scopus citations


It is shown that the maximum bond energy structure method can be extended by using the maximum overlap symmetry hybrid orbital procedure. The extended method can be applied to not only σ-bond systems, but also other complex systems involving multiple and/or conjugated bonds. The method is much easier to perform than the ab initio and some other semi-empirical methods, and the optimized molecular geometries are in good agreement with the experimental data and can compare well with the ab initio and MINDO/3 results, which shows that the extended method is reasonable and may be feasible in even very large systems.

Original languageEnglish
Pages (from-to)325-330
Number of pages6
JournalChemical Physics Letters
Issue number4
StatePublished - Jul 9 1993

Bibliographical note

Funding Information:
* The project was supported by the National Natural Science Foundation of China and the Excellent Young University Teacher’s Foundation of State Education Commission of China.

Funding Information:
The author wishes to thank the Ministry of Education, Science and Culture of Japan for providing financial support for his visit to Japan. He wishes also to express his sincere thanks to Professor S. Iwata in Keio University, Professor Y. Osamura in Rikkyo University and the all members in Iwata Laboratory of Keio University for their kind help.

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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