Manifestation of nonequilibrium initial conditions in molecular rotation: the generalized J-diffusion model

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dc.creatorGelin, M. F.
dc.creatorKosov, D. S.
dc.date2007-07-02
dc.date.accessioned2026-07-07T08:55:55Z
dc.date.available2026-07-07T08:55:55Z
dc.descriptionIn order to adequately describe molecular rotation far from equilibrium, we have generalized the J-diffusion model by allowing the rotational relaxation rate to be angular momentum dependent. The calculated nonequilibrium rotational correlation functions (CFs) are shown to decay much slower than their equilibrium counterparts, and orientational CFs of hot molecules exhibit coherent behavior, which persists for several rotational periods. As distinct from the results of standard theories, rotational and orientational CFs are found to dependent strongly on the nonequilibrium preparation of the molecular ensemble. We predict the Arrhenius energy dependence of rotational relaxation times and violation of the Hubbard relations for orientational relaxation times. The standard and generalized J-diffusion models are shown to be almost indistinguishable under equilibrium conditions. Far from equilibrium, their predictions may differ dramatically.
dc.identifierhttps://arxiv.org/abs/0707.0139
dc.identifierhttp://arxiv.org/abs/0707.0139
dc.identifierJ. Chem. Phys. 127, 144511 (2007)
dc.identifierdoi:10.1063/1.2779037
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/146436
dc.subjectSoft Condensed Matter
dc.subjectStatistical Mechanics
dc.titleManifestation of nonequilibrium initial conditions in molecular rotation: the generalized J-diffusion model
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