Sticky obstacles to intramolecular energy flow
R. Pa\v{s}kauskas (1), C. Chandre (2), T. Uzer (1) ((1) Center for, Nonlinear Sciences, Georgia Institute of Technology, Atlanta GA, U.S.A. (2), Centre de Physique Th\'eorique, Marseille, Fance.)
TL;DR
This paper investigates how vibrational energy moves within molecules, identifying key bottlenecks like lower-dimensional tori that influence energy flow transitions, using carbonyl sulphide as a case study.
Contribution
It uncovers the role of lower-dimensional tori and their bifurcations as generic mechanisms governing transitions between trapping and roaming energy behaviors.
Findings
Bottlenecks are lower-dimensional tori.
Bifurcations of tori influence energy flow transitions.
Unstable manifolds govern transition mechanisms.
Abstract
Vibrational energy flows unevenly in molecules, repeatedly going back and forth between trapping and roaming. We identify bottlenecks between diffusive and chaotic behavior, and describe generic mechanisms of these transitions, taking the carbonyl sulphide molecule OCS as a case study. The bottlenecks are found to be lower-dimensional tori; their bifurcations and unstable manifolds govern the transition mechanisms.
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