| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5375270 | Chemical Physics | 2009 | 10 Pages |
Abstract
The chemical mechanism of the 1PN formation was successfully studied by using the CCSD(T)/6-311++G(3df,3pd) level of theory. The 1NH3Â +Â 3PH and 4PÂ +Â NH3 reaction paths are not energetically favorable to form the 1PN molecule. However, the 3NHÂ +Â 3PH, 4NÂ +Â 3PH3, 4NÂ +Â 3PH, 4PÂ +Â 3NH, and 4PÂ +Â 2NH2 reaction paths to form the 1PN molecule are only energetically favorable by taking place through specific transition states to form the 1PN molecule. The NH3Â +Â 3PH, 4NÂ +Â 1PH3, NH3Â +Â 4P, and 4NÂ +Â 2PH2 reactions are spin-forbidden and the probability of hopping for these reactions was estimated to be 0 by the Landau-Zener theory. This is the first detailed study on the chemical mechanism for the 1PN formation.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Rommel B. Viana, Priscila S.S. Pereira, Luiz G.M. Macedo, André S. Pimentel,