A quantum chemical study on the formation of phosphorus mononitride
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 1NH 3 + 3PH and 4P + NH 3 reaction paths are not energetically favorable to form the 1PN molecule. However, the 3NH + 3PH, 4N + 3PH 3, 4N + 3PH, 4P + 3NH, and 4P + 2NH 2 reaction paths to form the 1PN molecule are only energetically favorable by taking place through specific transition states to form the 1PN molecule. The NH 3 + 3PH, 4N + 1PH 3, NH 3 + 4P, and 4N + 2PH 2 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.
- Publication:
-
Chemical Physics
- Pub Date:
- September 2009
- DOI:
- 10.1016/j.chemphys.2009.07.008
- Bibcode:
- 2009CP....363...49V