Theoretical study of the thermal isomeri
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L. K. Madden; A. M. Mebel; M. C. Lin; C. F. Melius
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Article
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1996
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John Wiley and Sons
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English
โ 595 KB
The potential energy surface for the thermal isomerization of fulvene to benzene was studied by modified Gaussian-2 (G2M) and the bond additivity-corrected fourth-order perturbation Mgller-Plesset (BAC-MP4) methods. Three isomerization pathways were investigated. One involves the intermediate preful