Published September 18, 2009
| Version v1
Journal article
A quantum chemical study on the formation of phosphorus mononitride
- 1. Departamento de Quimica e Fisica Molecular, Instituto de Quimica de Sao Carlos, Universidade de Sao Paulo, Av. Trabalhador Sao Carlense, 400 CP 780, 13560-970 Sao Carlos, SP (Brazil)
- 2. Departamento de Quimica, Pontificia Universidade Catolica do Rio de Janeiro, Rua Marques de Sao Vicente 225, Gavea, 22453-900 Rio de Janeiro, RJ (Brazil)
- 3. Laboratorio de Simulacao Computacional, Departamento de Quimica, Universidade Estadual Paulista (UNESP), Bauru, SP 17033-360 Brazil (Brazil)
Description
The chemical mechanism of the 1PN formation was successfully studied by using the CCSD(T)/6-311++G(3df,3pd) level of theory. The 1NH3 + 3PH and 4P + NH3 reaction paths are not energetically favorable to form the 1PN molecule. However, the 3NH + 3PH, 4N + 3PH3, 4N + 3PH, 4P + 3NH, and 4P + 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 NH3 + 3PH, 4N + 1PH3, NH3 + 4P, and 4N + 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.
Availability note (English)
Available from http://dx.doi.org/10.1016/j.chemphys.2009.07.008Additional details
Identifiers
- DOI
- 10.1016/j.chemphys.2009.07.008;
- PII
- S0301-0104(09)00235-3;
Publishing Information
- Journal Title
- Chemical Physics
- Journal Volume
- 363
- Journal Issue
- 1-3
- Journal Page Range
- p. 49-58
- ISSN
- 0301-0104
- CODEN
- CMPHC2
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 43072253
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- AMMONIA; MOLECULES; NITROGEN; PHOSPHORUS NITRIDES; POTENTIAL ENERGY; PROBABILITY; SPIN; SURFACES
- Descriptors DEC
- ANGULAR MOMENTUM; ELEMENTS; ENERGY; HYDRIDES; HYDROGEN COMPOUNDS; NITRIDES; NITROGEN COMPOUNDS; NITROGEN HYDRIDES; NONMETALS; PARTICLE PROPERTIES; PHOSPHORUS COMPOUNDS; PNICTIDES
Optional Information
- Copyright
- Copyright (c) 2009 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.