title: Infrared signature of the early stage microsolvation in the NaSO₄⁻(H₂O)₁₋₅ clusters: a simulation study.
abstract: Infrared photon dissociation (IRPD) spectra of the NaSO4(-)(H2O)n clusters with up to five water molecules have been studied using quantum chemical calculations. Our calculation reveals that the splitting of the peaks in the ~800-1300 cm(-1) region of the IRPD spectra, which contains the information on S-O bond stretching of the anion, indicates the deviation of the cation from the C(3v) axis as well as the asymmetric distribution of the water molecules. The frequency of the H-bonded O-H stretching peak in the ~2300-3000 cm(-1) window, on the other hand, provides information on the position of the newly added water molecule with respect to the cation. The IRPD technique thus provides abundant structural information on the early stage of the microsolvation and has the potential to become a powerful tool complementary to photoelectron spectroscopy.
authors.affiliation: College of Photonic and Electronic Engineering, Fujian Normal University , Fuzhou 350007, Fujian, People's Republic of China.
authors.forename: Tan
authors.initials: T
authors.lastname: Jin
authors.forename: BingBing
authors.initials: B
authors.lastname: Zhang
authors.forename: Jian
authors.initials: J
authors.lastname: Song
authors.forename: Ling
authors.initials: L
authors.lastname: Jiang
authors.forename: Yishen
authors.initials: Y
authors.lastname: Qiu
authors.forename: Wei
authors.initials: W
authors.lastname: Zhuang