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Ring closure in dioxin formation process: An ab initio molecular dynamics study

✍ Scribed by Farajian, Amir A.; Mikami, Masuhiro; Ordejón, Pablo; Tanabe, Kazutoshi


Book ID
120939662
Publisher
American Institute of Physics
Year
2001
Tongue
English
Weight
372 KB
Volume
115
Category
Article
ISSN
0021-9606

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Polarization and correlation effects on the nitrogen inversion barrier of some three-membered rings have been investigated. The characteristics of the barrier have been analyzed in terms of perturbation theory arguments. This analysis shows that the HOMO is the orbital that changes more dramatically