Dissociation characteristics of bromoethane under external electric fields

doi:10.7523/j.issn.2095-6134.2019.06.016

›› 2019, Vol. 36 ›› Issue (6): 839-843.DOI: 10.7523/j.issn.2095-6134.2019.06.016

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Dissociation characteristics of bromoethane under external electric fields

JIN Yaru¹, LIU Yuzhu^1,2, DUAN Yiqun¹, ZHANG Xiangyun¹, YIN Wenyi¹, LIN Hua¹, ABULIMITI Bumaliya³

1. Jiangsu Key Laboratory for Optoelectronic Detection of Atmosphere and Ocean, Nanjing University of Information Science&Technology, Nanjing 210044, China;
2. Jiangsu Collaborative Innovation Center on Atmospheric Environment and Equipment Technology(CICAEET), Nanjing 210044, China;
3. College of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi 830054, China

Received:2018-04-02 Revised:2018-06-08 Online:2019-11-15
Supported by:
Supported by the National Natural Science Foundation of China (U1932149, 21763027), Natural Science Foundation of Xinjiang (2017D01B36) and Natural Science Foundation of the Higher Education Institutions of Jiangsu Province (18KJA140002)

Abstract

Abstract: Bromoethane dissociates and generates the bromine radical under the radiation from the sun, which destroys the atmospheric ozone layer. So, it is necessary to take effective measures to degrade bromoethane. We use the density function theory (DFT) and calculate the dissociation properties and spectral characteristics of bromoethane under the external electric fields (0-0.028 5 a.u.) at the B3LYP/6-31G+(d,p) level. It is showed that the total energy of the molecule decreases as the external field increases from 0 a.u. to 0.028 5 a.u. along the Z-axis. Meanwhile, the energy gap decreases monotonically and the dipole moment increases. It is shown in the potential energy curves that the electric field of 0.030 a.u. is strong enough to break the C-Br bond. The results provide important information for the degradation of bromoethane under external electric fields.

Key words: bromoethane, DFT, degradation, external electric field

CLC Number:

O643.1

JIN Yaru, LIU Yuzhu, DUAN Yiqun, ZHANG Xiangyun, YIN Wenyi, LIN Hua, ABULIMITI Bumaliya. Dissociation characteristics of bromoethane under external electric fields[J]. , 2019, 36(6): 839-843.

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Dissociation characteristics of bromoethane under external electric fields

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