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Theoretical study of OCCHCN as a potential alternative insulation gas for SF6
- Source :
- AIP Advances, Vol 7, Iss 1, Pp 015111-015111-9 (2017)
- Publication Year :
- 2017
- Publisher :
- AIP Publishing LLC, 2017.
-
Abstract
- Cyanoketene (OCCHCN) has been reported as a potential alternative insulation gas for SF6 in Patent US0135817. Stationary point equilibrium geometries on the ground state have been optimized at the B3LYP/6-311+G(d,p) level, and the harmonic vibration frequencies are calculated at the same level. The HOMO-LUMO energy gaps (Eg), ionization potentials (IP), and electron affinities (EA) of the studied molecules are obtained. The minimum energy path (MEP) is obtained by the intrinsic reaction coordinate (IRC) theory, and the energetic information is further refined by QCISD(T) (single-point) method. The results show that OCCHCN can be used as SF6 alternative insulation gas in high voltage equipment according to potential energy surface analysis. As the isomerization and the cleavage reactions potential barriers are lower than the Eg and IP values, resulting in OCCHCN is not easy to be ionized and excited.
- Subjects :
- 010302 applied physics
Chemistry
General Physics and Astronomy
High voltage
02 engineering and technology
021001 nanoscience & nanotechnology
01 natural sciences
lcsh:QC1-999
Ionization
Excited state
Electron affinity
0103 physical sciences
Potential energy surface
Physics::Atomic and Molecular Clusters
Density functional theory
Atomic physics
0210 nano-technology
Ground state
Isomerization
lcsh:Physics
Subjects
Details
- Language :
- English
- ISSN :
- 21583226
- Volume :
- 7
- Issue :
- 1
- Database :
- OpenAIRE
- Journal :
- AIP Advances
- Accession number :
- edsair.doi.dedup.....05dc7b565b26ae1ecbd508456ca14b88