Theoretical structures and vibrational spectra of microsolvated metal ion clusters:
Project Description:
IRMPD spectra of solvated metal salt clusters in the OH stretching region & comparison between experimental and
DFT & MP2 IR spectra for the lowest-energy structures.
Project Duration:
07/2025 to 08/2018
Project Significance:
Metal clusters are now receiving increasing interest because they have physicochemical properties characteristic of both gases and solids, but also because these clusters exhibit size-dependent reactive properties, a feature which is of great interest in catalysis and holds promise as an emerging field of research in the Earth Sciences. At present, there are few experimental and theoretical studies, which have probed interactions between water molecules and metal clusters in simulated water vapor. The majority of these studies have focused on the composition of a given solvated metal cluster, rather than examining the structure of the solvation shell itself.
Results Achieved:
The theoretical structures of Manganese perchlorate ions with water.
Remarks:
The HPC facilities will be of great help to take DFT calculations which can be used to compared with experimental results.