Theoretical study of OCCHCN as a potential alternative insulation gas for SF6 | Zendy

Zhiguo Chen | Zendy; Hui Zhang | Zendy; Yan Shang | Zendy; Qingguo Chen | Zendy; Baozhong Han | Zendy; ZeSheng Li | Zendy

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Theoretical study of OCCHCN as a potential alternative insulation gas for SF6

Author(s) -

Zhiguo Chen,

Hui Zhang,

Yan Shang,

Qingguo Chen,

Baozhong Han,

ZeSheng Li

Publication year - 2017

Publication title -

aip advances

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.421

H-Index - 58

ISSN - 2158-3226

DOI - 10.1063/1.4974875

Subject(s) - excited state , ionization energy , ionization , electron affinity (data page) , potential energy surface , atomic physics , potential energy , isomerization , chemistry , molecule , physics , ion , biochemistry , organic chemistry , catalysis

Cyanoketene (OCCHCN) has been reported as a potential alternative insulation gas forSF6 in Patent US0135817. Stationary point equilibrium geometries on theground state have been optimized at the B3LYP/6-311+G(d,p) level, and theharmonic vibration frequencies are calculated at the same level. The HOMO-LUMO energy gaps(Eg), ionization potentials (IP), and electron affinities (EA) of thestudied molecules are obtained. The minimum energy path (MEP) is obtained by the intrinsicreaction coordinate (IRC) theory, and the energetic information isfurther refined by QCISD(T) (single-point) method. The results show that OCCHCN can beused as SF6 alternative insulation gas in high voltage equipment according topotential energysurface analysis. As the isomerization and the cleavage reactionspotential barriers are lower than the Eg and IP values,resulting in OCCHCN is not easy to be ionized and excited

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