Molecular dynamics calculation of spectral characteristics of water clusters in the presence of ozone molecules and chlorine ions
Molecular Dynamics Calculation
of Spectral Characteristics of Water Clusters in the
Presence of Ozone Molecules and Chlorine Ions
A. E. Galashev, O. R.
Rakhmanova, and O. A. Novruzova
Simultaneous interaction of the (H2O)50 cluster
with O3 molecules and Cl– ions was studied by the molecular
dynamics method. Six O3 molecules located near the cluster were
absorbed by the aqueous aggregate, and Cl– ions in turn left the zone of the
interaction with the cluster. Some of Cl– ions penetrated
inside the formed (O3)6(H2O)50 cluster
and come into collision with O3 molecules that split the ozone molecule
into atoms. When Cl- ions were removed sufficiently far away from
the cluster, the water cluster with absorbed O3 molecules and O
atoms was observed for 15.6 ps. The interaction of water molecules with Cl-
ions gives rise to an increase in the integral intensity of absorption and
emission IR spectra, and also to an essential decrease in the analogous
characteristics of the Raman spectrum in the frequency range of 0 ≤ ω≤ 1000 cm–1.
The presence of Cl– ions did not affect essentially the location of
the main band in the IR spectra, but considerably changed the shape of the
bands in the Raman spectrum.