© пресс-служба Томского политехнического университета
TOMSK, Mar 24 – RIA Tomsk. Scientists
of Tomsk Polytechnic University (TPU) have developed software for
predicting with high accuracy the characteristics of the isotope with
the ClO2 molecule (chlorine dioxide), which is extremely important for
medicine, biophysics, atmospheric applications, the press service of the
university reported on Wednesday.
It is specified that
the polytechnics, as part of a team of scientists from Russia, Germany
and Switzerland, studied the 35ClO2 isotope, after which they developed a
mathematical model and software to predict its characteristics. The
results are published in the Physical Chemistry Chemical Physics journal
and are included in the hot-topic list.
molecule is extremely important for medicine, biophysics, and
atmospheric applications. It is used in medicine for disinfection and
sterilization. Globally, chlorine dioxide plays a critical role in the
formation and migration of ozone holes", – the report said.
© РИА Томск. Елена Тайлашева
is explained that to study molecules of this type, scientists use the
mathematical apparatus of linear molecules, but there are large
uncertainties here, since the molecule and its structure are different.
have created a mathematical model that takes into account the subtle
effects, the interaction of rotations and spin motions in nonlinear
molecules. It gives results with a very high degree of accuracy, which
allows us to obtain unique data and, most importantly, to predict the
properties of molecules with high accuracy", – TPU professor Oleg Ulenekov
is quoted in the report.
TPU scientists have compiled a
mathematical model of the 35ClO2 molecule for doublet electronic states
and incorporated it into computer codes. This program can read and
predict the properties of a molecule in a given range and its
transitions from one state to another. The experiments were carried out
in the laboratory of molecular spectroscopy of the Technical University
of Braunschweig (Germany) and ETH Zurich (Switzerland).