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Spectral and dissociation characteristics of aluminum chloride in external electric field

  • Regular Article – Molecular Physics and Chemical Physics
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Abstract

Aluminum chloride has great toxicity and threatens the ozone layer. The ground-state geometric structure and spectral characteristics are calculated for various external electric fields via DFT at the B3LYP/6–31 + G(d) basis set level. Aluminum chloride dissociation is directly given by calculating the molecular potential energy curve and potential energy surface. With the external electric field, the structure of aluminum chloride changes significantly. With increase in electric fields, the 1Al-3Cl and 1Al-4Cl bond lengths increase, and the total energy and energy gap initially increase and then decrease, whereas the dipole moment first decreases and then increases. Most vibrational frequencies of infrared and Raman spectra are redshifted. When the electric fields intensity is 0.040 a.u., the 1Al-4Cl bond fracture, which means a dissociation of the molecule. When the electric field intensity is 0.045 a.u., the aluminum chloride appeared on another dissociation pathway, which may be concerted. These results are of great significance concerning the dissociation mechanism of aluminum chloride in external electric field.

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: Supplementary data to this paper is “Parameters of molecular geometry under different external electric fields”, which have been presented in Appendix of the main text.]

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (Grant No.21763027), Xinjiang Autonomous Region Outstanding Youth Fund Project (Grant No.2022D01E12), Innovation team for monitoring of emerging contaminants and biomarkers (Grant NO.2021D14017), Xinjiang Regional Collaborative Innovation Project (Grant No.2019E0223), Scientific research program of colleges and universities in Xinjiang (Grant No.XJEDU2020Y029), “13th 5-Year” Plan for Key Discipline Physics Bidding Project of Xinjiang Normal University (Grant No.17SDKD0602).

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Authors and Affiliations

  1. Xinjiang Key Laboratory for Luminescence Minerals and Optical Functional Materials, School of Physics and Electronic Engineering, Xinjiang Normal University, Xinjiang, 830054, China

    Huan An, Mei Xiang, Bumaliya Abulimiti & Jingyan Zhen

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  1. Huan An
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  2. Mei Xiang
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  3. Bumaliya Abulimiti
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Correspondence to Huan An, Mei Xiang or Bumaliya Abulimiti.

Appendix

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Table 2 The geometry of aluminum chloride molecule with external electric field
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2.

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An, H., Xiang, M., Abulimiti, B. et al. Spectral and dissociation characteristics of aluminum chloride in external electric field. Eur. Phys. J. D 76, 86 (2022). https://doi.org/10.1140/epjd/s10053-022-00412-8

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