L. H. Nguyen

Environmental effects in the vibrational shifts of water: From the monomer to models of the bulk.

This study explores how the vibrational properties of a water molecule change as it becomes part of increasingly larger hydrogen-bonded networks of increasing solvation shells (first, second, and third), simulating environments mimicking liquid water. Using advanced ab initio methods [MP2 and CCSD(T)] and comparing the...