Non vertical ionization-dissociation model for strong IR induced dissociation dynamics of $${{D}_{2}}O^{2+}$$
Abstract Electron-nuclear coupling plays a crucial role in strong laser induced molecular dissociation dynamics. The interplay between electronic and nuclear degrees of freedom determines the pathways and outcomes of molecular fragmentation. However, a full quantum mechanical treatment of electron-n...
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Nature Portfolio
2025-01-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-024-83209-6 |
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| author | Jun Wang Shu Ning Gao Aihua Liu Lanhai He Xi Zhao |
| author_facet | Jun Wang Shu Ning Gao Aihua Liu Lanhai He Xi Zhao |
| author_sort | Jun Wang |
| collection | DOAJ |
| description | Abstract Electron-nuclear coupling plays a crucial role in strong laser induced molecular dissociation dynamics. The interplay between electronic and nuclear degrees of freedom determines the pathways and outcomes of molecular fragmentation. However, a full quantum mechanical treatment of electron-nuclear dynamics is computationally intensive. In this work, we have developed a Strong Laser Induced non-adiabatic Multi-Ionic-Multi-Electric States (SLIMIMES) approach, which contains the electron-laser and electron-nuclear couplings. We validate our model using a showcase example: water dissociation under strong infrared (IR) laser pulses. Our investigation reveals the predominant role of a non-vertical dissociation pathway in the photo-ionization dissociation (PID) process of $$\mathrm {D_{2}O^{2+}}$$ . This pathway originates from neutral $$\mathrm {D_{2}O}$$ , which undergoes vertical multi-photon-single-ionization, reaching the intermediate dissociation states of $$\mathrm {D_{I} + OD_{II}^{+} (2^{3}\Sigma )}$$ within $$\mathrm {D_{2}O^{+}}$$ . Subsequently, $$\mathrm {OD_{II}^{+} (2^{3}\Sigma )}$$ dissociates into $$\mathrm {O^{+} + D_{II}}$$ , with both $$\mathrm {D_{I}}$$ and $$\mathrm {D_{II}}$$ fragments potentially ionizing an electron during interaction with the IR laser. This sequential PID pathway significantly contributes to the dissociation yields of water dication. Our calculations are consistent with recent experimental data, which focus on measuring the branching ratio of water dication dissociation. We aim for our model to provide a deeper understanding and a fresh perspective on the coupling between electron and nuclear dynamics induced by a strong IR laser field. |
| format | Article |
| id | doaj-art-7b6b5d34895c478b9568237cd4927905 |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-01-01 |
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| spelling | doaj-art-7b6b5d34895c478b9568237cd49279052025-01-05T12:21:10ZengNature PortfolioScientific Reports2045-23222025-01-011511910.1038/s41598-024-83209-6Non vertical ionization-dissociation model for strong IR induced dissociation dynamics of $${{D}_{2}}O^{2+}$$Jun Wang0Shu Ning Gao1Aihua Liu2Lanhai He3Xi Zhao4Institute of Atomic and Molecular Physics, Jilin UniversityInstitute of Atomic and Molecular Physics, Jilin UniversityInstitute of Atomic and Molecular Physics, Jilin UniversityInstitute of Atomic and Molecular Physics, Jilin UniversitySchool of Physics and Information Technology, Shaanxi Normal UniversityAbstract Electron-nuclear coupling plays a crucial role in strong laser induced molecular dissociation dynamics. The interplay between electronic and nuclear degrees of freedom determines the pathways and outcomes of molecular fragmentation. However, a full quantum mechanical treatment of electron-nuclear dynamics is computationally intensive. In this work, we have developed a Strong Laser Induced non-adiabatic Multi-Ionic-Multi-Electric States (SLIMIMES) approach, which contains the electron-laser and electron-nuclear couplings. We validate our model using a showcase example: water dissociation under strong infrared (IR) laser pulses. Our investigation reveals the predominant role of a non-vertical dissociation pathway in the photo-ionization dissociation (PID) process of $$\mathrm {D_{2}O^{2+}}$$ . This pathway originates from neutral $$\mathrm {D_{2}O}$$ , which undergoes vertical multi-photon-single-ionization, reaching the intermediate dissociation states of $$\mathrm {D_{I} + OD_{II}^{+} (2^{3}\Sigma )}$$ within $$\mathrm {D_{2}O^{+}}$$ . Subsequently, $$\mathrm {OD_{II}^{+} (2^{3}\Sigma )}$$ dissociates into $$\mathrm {O^{+} + D_{II}}$$ , with both $$\mathrm {D_{I}}$$ and $$\mathrm {D_{II}}$$ fragments potentially ionizing an electron during interaction with the IR laser. This sequential PID pathway significantly contributes to the dissociation yields of water dication. Our calculations are consistent with recent experimental data, which focus on measuring the branching ratio of water dication dissociation. We aim for our model to provide a deeper understanding and a fresh perspective on the coupling between electron and nuclear dynamics induced by a strong IR laser field.https://doi.org/10.1038/s41598-024-83209-6 |
| spellingShingle | Jun Wang Shu Ning Gao Aihua Liu Lanhai He Xi Zhao Non vertical ionization-dissociation model for strong IR induced dissociation dynamics of $${{D}_{2}}O^{2+}$$ Scientific Reports |
| title | Non vertical ionization-dissociation model for strong IR induced dissociation dynamics of $${{D}_{2}}O^{2+}$$ |
| title_full | Non vertical ionization-dissociation model for strong IR induced dissociation dynamics of $${{D}_{2}}O^{2+}$$ |
| title_fullStr | Non vertical ionization-dissociation model for strong IR induced dissociation dynamics of $${{D}_{2}}O^{2+}$$ |
| title_full_unstemmed | Non vertical ionization-dissociation model for strong IR induced dissociation dynamics of $${{D}_{2}}O^{2+}$$ |
| title_short | Non vertical ionization-dissociation model for strong IR induced dissociation dynamics of $${{D}_{2}}O^{2+}$$ |
| title_sort | non vertical ionization dissociation model for strong ir induced dissociation dynamics of d 2 o 2 |
| url | https://doi.org/10.1038/s41598-024-83209-6 |
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