Abstract book - Prof. Per Jensen, Ph.D. - Bergische Universität ...

Poster session, D36 83Classical Dynamic Equations and the Structure of QuantumRotational Spectra of MoleculesSergey V. Petrov 1 , Sergei E. Lokshtanov 21 Lomonosov Moscow State University, Chemistry department, Russia,spswix@rambler.ru; 2 Obukhov Institute of Atmospheric Physics, Russian Academy ofSciences, Russia, trichem@rambler.ruPetrov S.V.Lokshtanov S.E.There is an intimate connection between the structure of energy level multiplets in rovibrationalspectra of a molecule and the features of its classical ro-vibrationaldynamics. Approximate methods such as the Rotational Energy Surface concept areoften used to review the dynamics of molecular systems quickly and to make somequalitative predictions. The accuracy of these predictions is somewhat questionablehowever.In the present work we use exact numerical solutions of classical Hamilton equations toexamine ro-vibrational dynamics of molecules. Well-known bifurcation inherent to therotational dynamics of symmetric triatomic hydrides is considered as an example toreveal the interconnection between exact classical trajectories and the results ofapproximate consideration based on the Rotational Energy Surface concept andgeneralized Euler equations.The authors acknowledge partial support of this work from RFBR Grant 12-05-00802.