LAUSR

The stability of the system of sulphur hexafluoride dimer SF6 under the action of external laser radiation has been estimated using ab initio quantum-chemical calculations of the vibration–rotation spectrum of SF6 monomers as well as homo- and heterodimers. It is noted that for simple CO molecule as an example, the most widely used method of calculations based on the Hessian matrix approach cannot serve as a reliable instrument in quantitative calculations of some molecular systems. As a potential analog, we have tested the algorithm for obtaining the vibration–rotation spectrum based on molecular dynamics data.