Theoretical study on the [Si, C, N, O] potential energy surface

Theoretical study on the [Si, C, N, O] potential energy surface

The structures, energetics, spectroscopies, and stabilities of the doublet [Si, C, N, O] radical are explored at the density functional theory and ab initio levels. Sixteen isomers are located, connected by 29 interconversion transition states. At the CCSD(T)/6-311+G(2df)//QCISD/6-311G(d)+ZPVE level...

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Publié dans:Journal of computational chemistry. - 1984. - 27(2006), 6 vom: 30. Apr., Seite 749-61
Auteur principal: Yu, Guang-Tao (Auteur)
Autres auteurs: Huang, Xu-Ri, Ding, Yi-Hong, Sun, Chia-Chung, Tang, Au-Chin
Format: Article
Langue:English
Publié: 2006
Accès à la collection:Journal of computational chemistry
Sujets:Journal Article