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3:52 PM  March 24, 2021

TPU found a way to accurately predict properties of isotopes with ClO2

© пресс-служба Томского политехнического университетаTPU found a way to accurately predict properties of isotopes with ClO2

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.

"The ClO2 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
It 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.

"We 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).

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