Trajectory analysis of the rotational dynamics of molecules

• Published in: Journal of experimental and theoretical physics Vol. 121; no. 2; pp. 186 - 193
• Main Authors: Petrov, S. V., Lokshtanov, S. E.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01.08.2015; Springer
• Subjects: ALGEBRA; Analysis; Atoms; BIFURCATION; Classical and Quantum Gravitation; CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; DIFFERENTIAL EQUATIONS; Elementary Particles; EQUATIONS; EXCITATION; HYDRIDES; MATHEMATICAL SOLUTIONS; Molecular dynamics; MOLECULES; Optics; Particle and Nuclear Physics; Physics; Physics and Astronomy; Quantum Field Theory; Relativity Theory; ROTATIONAL STATES; Solid State Physics; VARIATIONS; VIBRATIONAL STATES; Vibrational Excitation; Angular Momentum; Phase Trajectory; Trajectory Analysis; Phase Portrait
• ISSN: 1063-7761; 1090-6509
• DOI: 10.1134/S1063776115080208

A method for analysis of the rotational dynamics of molecular systems has been proposed on the basis of the calculation of the set of exact classical vibrational–rotational trajectories. It has been proposed to compose and to numerically solve the complete system of dynamic equations consisting of Hamilton’s equations and generalized Euler equations for an arbitrary system. The computer algebra system can be applied to automatize the process of derivation and subsequent solution of dynamic equations. The variation of the picture of known bifurcation in the rotational dynamics of symmetric triatomic hydride molecules with an increase in vibrational excitation has been studied within the proposed approach. It has been shown that manifestations of bifurcation completely disappear at a quite high level of vibrational excitations.