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- A quantum chemical study on the formation of phosphorus mononitride
- Pontifícia Universidade Católica do Rio de Janeiro (PUC-Rio)
- Universidade de São Paulo (USP)
- Universidade Estadual Paulista (UNESP)
- Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
- CNPq: 485364/2007-7
- 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.
- Chemical Physics. Amsterdam: Elsevier B.V., v. 363, n. 1-3, p. 49-58, 2009.
- Elsevier B.V.
- Planetary chemistry
- Nitrogen chemistry
- Quantum chemical calculations
- Phosphorus chemistry
- Potential energy surface
- Spin-forbidden reactions
- Acesso restrito
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