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A theoretical examination of the isomerization of BrONO2 to BrOONO

✍ Scribed by S. Kovačič; A. Lesar; M. Hodošček; J. Koller


Book ID
108088717
Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
132 KB
Volume
323
Category
Article
ISSN
0301-0104

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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