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SCF CI potential energy surfaces for the HCN α HCN isomerisation reaction |
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| Authors: | Gabriel J. Vazquez Jean-François Gouyet |
| Affiliation: | Laboratoire de Synthèse Organique, Groupe de Chimie Théorique, Ecole Polytechnique, 91128-Palaiseau Cedex, France;Laboratoire de Physique de la Matière Condensée, Ecole Poly technique, 91128-Palaiseau Cedex, France |
| Abstract: | We report X 1A' and 2 1A' potential energy surfaces for HCN. Thermal isomerisation on the ground-state surface is discussed. An avoided crossing between X 1A' and 2 1A' suggests alternative isomerisation mechanisms via this excited state. The X1A'-21A' interaction may also allow the formation of CN(X 2Σ+) in photodissociation of XCN molecules. |
| Keywords: | Research supported in part. by the US-Israel Binational Science Foundation and Israel Academy of Sciences Permanent address: Department of Chemistry Ben Gunon University of the Negev Beer-Sheva Israel. |
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