Studying of nonlinear normal modes interactions in SF6 molecule with the aid of the density functional theory

TL;DR

This paper investigates nonlinear normal mode interactions in SF6 molecules using density functional theory, confirming previous group-theoretical results and discovering new properties of these vibrational mode bushes.

Contribution

It applies density functional theory to study bushes of nonlinear normal modes in SF6, validating and extending prior group-theoretical findings.

Findings

Confirmed existence and stability of NNMs in SF6

Discovered new properties of vibrational mode bushes

Validated group-theoretical predictions with DFT

Abstract

Some exact interactions between vibrational modes in systems with discrete symmetry can be described by the theory of the bushes of nonlinear normal modes (NNMs) [G.M. Chechin, V.P. Sakhnenko. Physica D 117, 43 (1998)]. Each bush represents a dynamical object conserving the energy of the initial excitation. Existence of bushes of NNMs is ensured by some group-theoretical selection rules. In [G.M. Chechin, et al. Int. J. Non-Linear Mech. 38, 1451 (2003)], existence and stability of the bushes of vibrational modes in the simple octahedral model of mass points interacting via Lennard-Jones potential were investigated. In the present paper, we study these dynamical objects by the density functional theory in SF6 molecule which possesses the same symmetry and structure. We have fully confirmed the results previously obtained in the framework of the group theoretical approach and have found some new properties of the bushes of NNMs.