| Cite this article as: Huang Xin-Jun. Nonlinear polarization and spectral properties of acetylene in ground state under external electric field [J]. J. At. Mol. Phys.(原子与分子物理学报), 2026, 43: 051006 (in Chinese) |
| Nonlinear polarization and spectral properties of acetylene in ground state under external electric field |
| Hits 426 Download times 6 Received:April 10, 2025 Revised:May 26, 2025 |
| View Full Text View/Add Comment Download reader |
| DOI
10.19855/j.1000-0364.2026.051006 |
| Key Words
Acetylene External electric field Ground state (Nonlinear) Anisotropy of polarizability Spectral properties |
|
|
| Abstract
|
| Based on density functional theory (DFT) and B3LYP/6-311G++(D, P) calculation method, the evolution of physical properties of acetylene molecule under external electric field was systematically studied. The results show that the external electric field significantly reduces the total molecular energy, and the HOMO-LUMO energy gap linearly decreases from 8.31 eV to 0.0155 eV, and the electronic excitation activity is significantly enhanced; The vibrational peak of the spectrum showed a significant shift, and the anisotropy of polarizability (αzz/αxx) increased from 2.3 to 2.73, which confirmed that the molecular polarization was regulated by electric field orientation. The energy barrier of C-H bond dissociation decreased by 2.24 eV under strong electric field, revealing the preferential path of electric field induced molecular dissociation. This study provides a theoretical basis for the field control of molecular behavior and industrial safety optimization. |
|
