On the infrared absorption spectrum of the hydrated hydroxide (H3O2-) cluster anion
In this work, we present an MCTDH simulation of the infrared (IR) spectrum of the H3O2- cluster anion and compare it to the Ar vibrational predissociation experimental one. In particular, we have focused on the 600-1900cm-1 energy region, which is the lowest energy region experimentally accessible....
Gespeichert in:
| Hauptverfasser: | , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
2017
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| In: |
Chemical physics
Year: 2016, Jahrgang: 482, Pages: 100-105 |
| DOI: | 10.1016/j.chemphys.2016.08.025 |
| Online-Zugang: | Verlag, Volltext: http://dx.doi.org/10.1016/j.chemphys.2016.08.025 Verlag, Volltext: http://www.sciencedirect.com/science/article/pii/S030101041630595X 
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| Verfasserangaben: | Daniel Peláez, Hans-Dieter Meyer |
MARC
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| 245 | 1 | 0 | |a On the infrared absorption spectrum of the hydrated hydroxide (H3O2-) cluster anion |c Daniel Peláez, Hans-Dieter Meyer |
| 246 | 3 | 3 | |a On the infrared absorption spectrum of the hydrated hydroxide (H 3 O 2 minus) cluster anion |
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| 520 | |a In this work, we present an MCTDH simulation of the infrared (IR) spectrum of the H3O2- cluster anion and compare it to the Ar vibrational predissociation experimental one. In particular, we have focused on the 600-1900cm-1 energy region, which is the lowest energy region experimentally accessible. The computed bands have been assigned to the corresponding eigenstates. The latter have been obtained through Block Improved Relaxation calculations. An overall very good agreement between theory and experiment is achieved. However, certain discrepancies between the calculated IR and the experimental Ar vibrational predissociation one exist. We provide evidence that they are due to the influence of the attached Ar atom. | ||
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