On the Infrared Absorption Spectrum of the Hydrated Hydroxide (H₃O₂^-) Cluster Anion

Daniel Peláez (1) , Hans-Dieter Meyer (2)

1 PCMT - Physico-Chimie Moléculaire Théorique
2 Theoretische Chemie

In this work, we present an MCTDH simulation of the infrared (IR) spectrum of the View the H₃O₂^- cluster anion and compare it to the Ar vibrational predissociation experimental one. In particular, we have focused on the View the 600-1900 cm^-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.

Domaines: Chimie-Physique [physics.chem-ph]

Daniel Peláez, Hans-Dieter Meyer. On the Infrared Absorption Spectrum of the Hydrated Hydroxide (H₃O₂^-) Cluster Anion. Chemical Physics, 2016, ⟨10.1016/j.chemphys.2016.08.025⟩. ⟨hal-01394203⟩