Otro
A quantum chemical study on the formation of phosphorus mononitride
Registro en:
Chemical Physics. Amsterdam: Elsevier B.V., v. 363, n. 1-3, p. 49-58, 2009.
0301-0104
10.1016/j.chemphys.2009.07.008
WOS:000270630300007
Autor
Viana, Rommel B.
Pereira, Priscila S. S.
Macedo, Luiz G. M.
Pimentel, Andre S.
Resumen
The chemical mechanism of the (1)PN formation was successfully studied by using the CCSD(T)/6-311++G(3df,3pd) level of theory. The (1)NH(3) + (3)PH and (4)P + NH(3) reaction paths are not energetically favorable to form the (1)PN molecule. However, the (3)NH + (3)PH, (4)N + (3)PH(3), (4)N + (3)PH, (4)P + (3)NH, and (4)P + (2)NH(2) reaction paths to form the (1)PN molecule are only energetically favorable by taking place through specific transition states to form the (1)PN molecule. The NH(3) + (3)PH, (4)N + (1)PH(3), NH(3) + (4)P, and (4)N + (2)PH(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 (1)PN formation. (C) 2009 Elsevier B.V. All rights reserved. Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)