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Vibronic effect study of 1A2 state of H2O and D2O |
| Bei-Yuan Zhang(张倍源)1, Li-Han Wang(王礼涵)1, Jian-Hui Zhu(朱剑辉)1, Wei-Qing Xu(徐卫青)2, Zi-Ru Ma(马子茹)1, Xiao-Li Zhao(赵小利)3, Yong Wu(吴勇)4,5,6,†, and Lin-FanZhu(朱林繁)1,‡ |
1 Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China;
2 Center for Transformative Science, ShanghaiTech University, Shanghai 201210, China;
3 Department of Physics, Yantai University, Yantai 264005, China;
4 Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;
5 School of Physics and Information Technology, Shaanxi Normal University, Xi'an 710119, China;
6 HEDPS, Center for Applied Physics and Technology, Peking University, Beijing 100084, China |
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Abstract The generalized oscillator strengths of the dipole-forbidden excitations of the ${}^{1}$A$_{2}$ of $\mathrm{H_2O}$ and $\mathrm{D_2O}$ were calculated with the time dependent density functional theory, by taking into account the vibronic effect. It is found that the vibronic effect converts the dipole-forbidden excitation of the ${}^{1}$A$_{2}$ into a dipole-allowed one, which enhances the intensities of the corresponding generalized oscillator strength in the small squared momentum transfer region. The present investigation shows that the vibronic effect of $\mathrm{H_2O}$ is slightly stronger than that of $\mathrm{D_2O}$, which exhibits a clear isotopic effect.
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Received: 15 January 2024
Revised: 28 January 2024
Accepted manuscript online:
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PACS:
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34.50.Gb
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(Electronic excitation and ionization of molecules)
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34.80.Gs
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(Molecular excitation and ionization)
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31.15.ee
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(Time-dependent density functional theory)
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95.30.Ky
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(Atomic and molecular data, spectra, and spectralparameters (opacities, rotation constants, line identification, oscillator strengths, gf values, transition probabilities, etc.))
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 12334010, 12174259, and11604003). |
Corresponding Authors:
Yong Wu,E-mail:wu_yong@iapcm.ac.cn;Lin-Fan Zhu,E-mail:lfzhu@ustc.edu.cn
E-mail: wu_yong@iapcm.ac.cn;lfzhu@ustc.edu.cn
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Cite this article:
Bei-Yuan Zhang(张倍源), Li-Han Wang(王礼涵), Jian-Hui Zhu(朱剑辉), Wei-Qing Xu(徐卫青), Zi-Ru Ma(马子茹), Xiao-Li Zhao(赵小利), Yong Wu(吴勇), and Lin-FanZhu(朱林繁) Vibronic effect study of 1A2 state of H2O and D2O 2024 Chin. Phys. B 33 053401
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