| Cite this article as: Liang Dong-Mei,Jing Tao,Wu Xue. Research on the Physical Properties of Difluoromethane Molecules in External Electric Field [J]. J. At. Mol. Phys.(原子与分子物理学报), 2026, 43: 051004 (in Chinese) |
| Research on the Physical Properties of Difluoromethane Molecules in External Electric Field |
| Hits 221 Download times 5 Received:April 06, 2025 Revised:May 10, 2025 |
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| DOI
10.19855/j.1000-0364.2026.051004 |
| Key Words
External electric field Difluoromethane Infrared spectrum Excited state |
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| Abstract
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| The ground-state stable structure of the difluoromethane (CH?F?) molecule under the action of external electric field strength of 0–0.05 a.u. was optimized on the level of MP2/6-311G(d, p) basis set, including molecular bond lengths, total energy, dipole moment, charge distribution, and infrared (IR) spectra. Based on this, the configuration interaction singles (CIS) method was employed to investigate the influence of different external electric fields on the first nine excited states of CH?F?. The results indicate that with the continuous increase of the external electric field，the 1C-4F bond length decreases while the 1C-5F bond length increases; The dipole moment enlarges and the total molecular energy declines; Both the LUMO energy level and band gap gradually diminish; The positions and intensities of characteristic peaks in the infrared spectrum are significantly influenced by the external field manifesting either redshift or blueshift phenomena. The external electric field substantially affects both the excitation energies and oscillator strengths of CH?F?. These findings provide crucial theoretical insights for implementing difluoromethane degradation through applied external electric fields. |
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