| 引用本文格式: Zhang Xin-Yang,Zhou Zhuo-Yan,Liu Yu-Zhu. Physical properties of trichloromethane in external electric field [J]. J. At. Mol. Phys., 2022, 39: 041001 (in Chinese) [张昕阳,周卓彦,刘玉柱. 三氯甲烷在外电场中的物理性质研究 [J]. 原子与分子物理学报, 2022, 39: 041001] |
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| 三氯甲烷在外电场中的物理性质研究 |
| Physical properties of trichloromethane in external electric field |
| 摘要点击 159 全文点击 25 投稿时间：2021-06-18 修订日期：2021-07-10 |
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| DOI编号
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| 中文关键词
三氯甲烷 外电场 红外光谱 解离势能 |
| 英文关键词
Trichloromethane External electric field Infrared spectrum Dissociation potential energy |
| 基金项目
国家自然科学基金项目（U1932149），江苏省自然科学基金项目（BK20191395），江苏省高等学校自然科学研究项目（18KJA140002）资助 |
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| 中文摘要
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| 三氯甲烷是挥发性卤代烃，可通过皮肤接触、呼吸或饮水进入人体，危害人体健康，其物理性质的进一步研究对于保护环境与人体健康十分重要。本文采用DFT（密度泛函理论）计算方法，在B3PW91/6-311G +（2d,p）基组水平下对三氯甲烷分子进行优化，从分子结构角度研究了不同外电场作用下，三氯甲烷分子的总能量，键长，电偶极矩，解离势能面，隧穿电离和红外光谱。计算结果表明，随着外加电场的增大，分子键长逐渐增长，偶极矩也随之增加，然而分子的总能量却逐渐减小。分子的最低空轨道能量与最高占据轨道能量之间的能隙也随着外加电场的增大而降低。分子的解离能在增加的电场条件下逐渐降低，吸收光谱的IR强度也有明显的变化。上述的计算结果为利用电场降解三氯甲烷提供重要的理论参考。 |
| 英文摘要
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| Trichloromethane is a kind of volatile halogenated hydrocarbon. It can enter human body through skin contact, breathing or drinking water, which is harmful to human health. Further research on its physical properties is very important for protecting environment and human health. In this paper, DFT (density functional theory) calculation method was used to optimize chloroform molecule on the level of B3PW91 / 6-311G + (2d, p) basis set. The total energy, bond length, electric dipole moment, dissociation potential energy surface, tunneling ionization and infrared spectra of chloroform molecule under different external electric fields were studied from the perspective of molecular structure. The results show that with the increase of the applied electric field, the bond length and dipole moment increase, but the total energy decreases. The energy gap between the lowest empty orbital energy and the highest occupied orbital energy also decreases with the increase of the applied electric field. The dissociation energy of molecules decreases gradually with the increase of electric field, and the IR intensity of absorption spectrum also changes obviously. The above results provide an important theoretical reference for the degradation of trichloromethane by electric field. |
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