Spectra and Dissociation Characteristics of Methyl Chloride Under External Electric Field

Journal of Atmospheric and Environmental Optics ›› 2017, Vol. 12 ›› Issue (3): 195-201.

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Spectra and Dissociation Characteristics of Methyl Chloride Under External Electric Field

(1 School of Physics and Opto-Electronics Engineering, Nanjing University of Information Science & Technology, Nanjing 210044, China; 2 Institute of Clinical Pharmacology, Yijishan Hospital of Wannan Medical College, Wuhu 241001, China;
3 Jiangsu Collaborative Innovation Center on Atmospheric Environment and Equipment Technology, Nanjing 210044, China;
4 Department of Physics, Henan Normal University, Xinxiang 453007, China)

Received:2016-07-08 Revised:2016-08-29 Online:2017-05-28 Published:2017-05-18

Abstract

Abstract:

In order to analyze the influence of external electric field on the molecular spectra and dissociation of methyl chloride, density functional (DFT) theory at B3LYP/6-311G++(d,p) level is used to investigate the influence on the molecular structure of the chloromethane molecule and dissociation properties under different external electric field (-0.03~0.03 a.u.), including molecular bond length, energy gap, IR spectra, dissociation curve and so on. The calculation results show that with external electric field increase from -0.03 a.u to 0.03 a.u step by step, on the Z direction(C-Cl line), C-Cl bond length increases and C-H bond length is almost the same. When the external electric field is equal to 0.01 a.u, the peak value is reached. The molecular energy gap increases and then decreases. The C-Cl stretching (STR) vibration frequency is gradually decreases, while infrared (IR) vibration intensity gradually increases. Further research and analysis indicate that with the continuous increase of the external electric field (0~0.03 a.u), the energy curve of CH3Cl molecule decreases gradually and the dissociation decreases too. When the external electric field is about 0.04 a.u, the dissociation energy is at the minimum, and the dissociation occurs. Therefore, it can control the degradation of the CH3Cl molecule by changing the external electric field.

Key words: chloromethane, external electronic field, degradation; spectra, molecular energy gap

CLC Number:

TN29

WANG Xiao-Qing, LIU Yu-Zhu, LI Xiang-Hong, WANG Jun-Feng, LIN Hua, QIN Chao-Chao. Spectra and Dissociation Characteristics of Methyl Chloride Under External Electric Field[J]. Journal of Atmospheric and Environmental Optics, 2017, 12(3): 195-201.

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Spectra and Dissociation Characteristics of Methyl Chloride Under External Electric Field

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