• Chinese Journal of Quantum Electronics
  • Vol. 40, Issue 5, 644 (2023)
NUERBIYE Aizezi1, YAN Haokui2, XIANG Mei1、*, BUMALIYA Abulimiti1、**, and AN Huan1
Author Affiliations
  • 1College of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi 830054, China
  • 2Xinjiang Research Institute of Measurement & Testing, Urumqi 830011, China
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    DOI: 10.3969/j.issn.1007-5461.2023.05.003 Cite this Article
    Aizezi NUERBIYE, Haokui YAN, Mei XIANG, Abulimiti BUMALIYA, Huan AN. Dissociation properties and spectra of dibromochloromethane under external electric field[J]. Chinese Journal of Quantum Electronics, 2023, 40(5): 644 Copy Citation Text show less

    Abstract

    The Semi-empirical method was used to study the spectral and dissociation characteristics of dibromochloromethane molecules under the action of external electric field (0-0.040 arb. units) on the AM1 basis set, the influences of external electric field on bond length, dipole moment, total energy, energy level distribution and infrared spectrum were calculated, and the dissociation potential energy curve was obtained. The results show that, when the external electric field increases from 0 arb. units to 0.040 arb. units along the y-axis direction, the bond length of dibromochloromethane molecule is obviously elongated, the molecular dipole moment increases, and the total energy first increases and then decreases. At the same time, with the increase of external electric field, the energy gap decreases, and the infrared spectrum appears red shift or blue shift. In addition, with the increase of applied electric field, the potential barrier decreases and the energy required for dissociation gradually decreases. When the external electric field reaches 0.040 arb. units, the molecule will dissociate. It is shown in this work that the 1C-3Cl bond of is dibromochloromethane molecule is easily broken under the external electric field, which provides a theoretical basis for the degradation of dibromochloromethane.
    Aizezi NUERBIYE, Haokui YAN, Mei XIANG, Abulimiti BUMALIYA, Huan AN. Dissociation properties and spectra of dibromochloromethane under external electric field[J]. Chinese Journal of Quantum Electronics, 2023, 40(5): 644
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