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

Zhiguo Chen; Hui Zhang; Yan Shang; Qingguo Chen; Baozhong Han; Zesheng Li

doi:10.1063/1.4974875

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

Zhiguo Chen, Hui Zhang, Yan Shang, Qingguo Chen, Baozhong Han, Zesheng Li

School of Chemistry and Chemical Engineering

Harbin University of Science and Technology

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

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 (E_g), 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 E_g and IP values, resulting in OCCHCN is not easy to be ionized and excited.

Original language	English
Article number	015111
Journal	AIP Advances
Volume	7
Issue number	1
DOIs	https://doi.org/10.1063/1.4974875
Publication status	Published - 1 Jan 2017

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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.",

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AU - Chen, Zhiguo

AU - Zhang, Hui

AU - Shang, Yan

AU - Chen, Qingguo

AU - Han, Baozhong

AU - Li, Zesheng

PY - 2017/1/1

Y1 - 2017/1/1

N2 - 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.

AB - 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.

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

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