Analysis
Researchers at Tomsk Polytechnic University and their colleagues in China have developed a universal approach for determining the intramolecular potential function of molecules, a technique that could improve predictions of molecular behavior under a wide range of conditions.
The method is designed for polyatomic molecules and could enable more accurate calculations of their spectra and dynamic behavior. Researchers say it may also improve modeling of molecules in the atmospheres of Solar System planets and help simulate chemical processes at the quantum level.
Based on the new algorithms, the team developed software in MAPLE and Python that determines molecular parameters more accurately than previous approaches while avoiding hidden assumptions in the calculations.
The researchers validated the method using the hydrogen sulfide molecule, and the results matched experimental data. The study was supported by Russia's Ministry of Science and Higher Education.
