Autor(es): Viana, Rommel B. ; Pereira, Priscila S. S. ; Macedo, Luiz G. M. [UNESP] ; Pimentel, Andre S.
Data: 2014
Identificador Persistente: http://hdl.handle.net/11449/8755
Origem: Oasisbr
Assunto(s): Planetary chemistry; Nitrogen chemistry; Quantum chemical calculations; Phosphorus chemistry; Potential energy surface; Spin-forbidden reactions
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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
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.
Pontificia Univ Catolica Rio de Janeiro, Dept Quim, BR-22453900 Rio de Janeiro, Brazil
Univ São Paulo, Dept Quim & Fis Mol, Inst Quim São Carlos, BR-13560970 São Carlos, SP, Brazil
Univ Estadual Paulista, UNESP, Lab Simulacao Computac, Dept Quim, BR-17033360 Bauru, SP, Brazil
Univ Estadual Paulista, UNESP, Lab Simulacao Computac, Dept Quim, BR-17033360 Bauru, SP, Brazil
CNPq: 485364/2007-7
