Published April 20, 2007
| Version v1
Journal article
A quantum chemical study for the multichannel reaction PH2 + PH2
Creators
- 1. Instituto de Quimica de Sao Carlos, Universidade de Sao Paulo, Av. Trabalhador Sao Carlense, 400 C.P. 780 Sao Carlos, SP 13566-590 (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)
Description
The PH2 + PH2 multichannel reaction path was proposed in this study. The transition state that connects the reactants to cis-P2H2 isomer was found for the first time ever. This process is not allowed to occur at ordinary conditions because of its high energy barrier, 70 kcal mol-1. The PH2 + PH2 disproportionation to form the triplet PH3 radical is an exothermic and spontaneous reaction. The PH2 + PH2 reaction may also form the P2H4 molecule in the absence of surfaces
Additional details
Identifiers
- DOI
- 10.1016/j.chemphys.2007.02.014;
- PII
- S0301-0104(07)00070-5;
Publishing Information
- Journal Title
- Chemical Physics
- Journal Volume
- 334
- Journal Issue
- 1-3
- Journal Page Range
- p. 85-89
- ISSN
- 0301-0104
- CODEN
- CMPHC2
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 39097003
- Subject category
- S36: MATERIALS SCIENCE;
- Descriptors DEI
- ISOMERS; OXIDATION; QUANTUM WIRES; RADICALS; REDUCTION; SEMICONDUCTOR MATERIALS; SILICON; TRIPLETS
- Descriptors DEC
- CHEMICAL REACTIONS; ELEMENTS; MATERIALS; MULTIPLETS; NANOSTRUCTURES; SEMIMETALS
Optional Information
- Copyright
- Copyright (c) 2007 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.