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....
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| Main Authors: | , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
2017
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| In: |
Chemical physics
Year: 2016, Volume: 482, Pages: 100-105 |
| DOI: | 10.1016/j.chemphys.2016.08.025 |
| Online Access: | 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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| Author Notes: | Daniel Peláez, Hans-Dieter Meyer |
| Summary: | 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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| Item Description: | Available online 27 August 2016 Die Zahlen 3 und 2 sind im Text tief- und das Minus hochgestellt Gesehen am 07.02.2019 |
| Physical Description: | Online Resource |
| DOI: | 10.1016/j.chemphys.2016.08.025 |