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

✍ Scribed by Chang-Guo Zhan

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 448 KB
• Volume: 209
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)80025-k

✦ Synopsis

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 c-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 MIND0/3 results, which shows that the extended method is reasonable and may be feasible in even very large