Theoretical study on the mechanism of the 1CHCl + NO reaction
The complex doublet potential energy surface of the CHClNO system, including 31 minimum isomers and 84 transition states, is investigated at the QCISD(T)/6-311G(d, p)//B3LYP/6-31G(d, p) level in order to explore the possible reaction mechanism of the singlet CHCl with NO. Various possible isomerizat...
| Publié dans: | Journal of computational chemistry. - 1984. - 23(2002), 6 vom: 30. Apr., Seite 625-49 |
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| Auteur principal: | |
| Autres auteurs: | , , , |
| Format: | Article |
| Langue: | English |
| Publié: |
2002
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article |