Study on stepwise and concerted dissociation of CF2Br2 under electric field

Duan, Yiqun; Liu, Yuzhu; Li, Jing; Zhang, Xiangyun; Abulimiti, Bumaliya

doi:10.1016/j.cplett.2018.06.033

Cited by 6 publications

(2 citation statements)

References 15 publications

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“…Concerted dissociation means breaking of two bonds in a single kinetic event, while stepwise dissociation means independent breaking of two bonds in a certain order. 14 There is still a lack of research on stepwise and corrected dissociation of sulfuryl fluoride under external electric fields.…”

Section: Introductionmentioning

confidence: 99%

“…Three‐body dissociation or two‐bond breaking of molecules is an important component, which involves corrected dissociation and stepwise dissociation. Concerted dissociation means breaking of two bonds in a single kinetic event, while stepwise dissociation means independent breaking of two bonds in a certain order 14 . There is still a lack of research on stepwise and corrected dissociation of sulfuryl fluoride under external electric fields.…”

Section: Introductionmentioning

confidence: 99%

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Molecular spectra and dissociation dynamics of SO₂F₂ under external electric fields

Aizezi

Zheng

Xiao

et al. 2022

Int J of Chemical Kinetics

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Sulfuryl fluoride (SO 2 F 2 ) is a powerful greenhouse gas that threatens human health. It is essential to study the dissociation mechanism of SO 2 F 2 under external electric fields (EEFs). Based on M06-2X/6-311G(d, p) level, the stepwise and concerted dissociation properties of SO 2 F 2 have been investigated under EEFs, including the dipole moment, bond lengths, total energy, orbital energy level distribution, and infrared spectrum. With increasing external-electric-field intensity, the 1S-4F and 1S-5F bonds become longer, the total energy decreases, and the energy gap decreases. Infrared spectroscopy shows that the vibration frequencies of the 1S-4F and 1S-5F bonds decrease as the electric-field intensity increases, and a significant red shift occurs. Time-dependent density functional theory was used to calculate the ultraviolet-visible absorption spectrum. Additionally, the potential-energy curves along the 1S-4F and 1S-5F bonds under electric fields were calculated. The results show that stepwise dissociation of the 1S-4F and 1S-5F bonds occur when F = 0.08 and 0.06 a.u., respectively. Corrected dissociation occurs when F = 0.95 a.u. The spectrum and dissociation mechanism of SO 2 F 2 under EEFs provide a basic understanding of the molecular structure and degradation kinetics of SO 2 F 2 , and it provides insight into decomposition of SO 2 F 2 .

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Molecular spectra and dissociation dynamics of SO₂F₂ under external electric fields

Aizezi

Zheng

Xiao

et al. 2022

Int J of Chemical Kinetics

View full text Add to dashboard Cite

show abstract

Physical properties and stepwise dissociation of Halon 2402 under external electric field

Zhang

Liu

Yin

et al. 2019

Chemical Physics Letters

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A modulation method of endohedral fullerene material: Using the external electric field

Xiang

Liu

Chen

et al. 2020

Chemical Physics Letters

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Study on stepwise and concerted dissociation of CF2Br2 under electric field

Cited by 6 publications

References 15 publications

Molecular spectra and dissociation dynamics of SO₂F₂ under external electric fields

Molecular spectra and dissociation dynamics of SO₂F₂ under external electric fields

Physical properties and stepwise dissociation of Halon 2402 under external electric field

A modulation method of endohedral fullerene material: Using the external electric field

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Study on stepwise and concerted dissociation of CF2Br2 under electric field

Cited by 6 publications

References 15 publications

Molecular spectra and dissociation dynamics of SO2F2 under external electric fields

Molecular spectra and dissociation dynamics of SO2F2 under external electric fields

Physical properties and stepwise dissociation of Halon 2402 under external electric field

A modulation method of endohedral fullerene material: Using the external electric field

Contact Info

Product

Resources

About

Molecular spectra and dissociation dynamics of SO₂F₂ under external electric fields

Molecular spectra and dissociation dynamics of SO₂F₂ under external electric fields