Trajectory simulations of collisional energy transfer of highly vibrationally excited azulene

Lim, Kieran F.; Gilbert, Robert G.

doi:10.1021/j100364a012

Cited by 74 publications

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“…Previous trajectory studies by our group and others have found that there is a strong correlation between the steepness of the repulsive interaction and the predicted CET, 16,23,24,28,46 implying that the present model would overestimate CET, but provide good qualitative trends for CET.…”

Section: Discussionmentioning

confidence: 56%

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Quasiclassical trajectory calculations of collisional energy transfer in propane systems: Multiple direct-encounter hard-sphere model

Linhananta

Lim

2002

Phys. Chem. Chem. Phys.

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Quasiclassical trajectory calculations of collisional energy transfer from highly vibrationally excited propane + rare gas systems are reported. This work extends our hard-sphere model K.F. Lim, Phys. Chem. Chem. Phys., 2000, 2, 1385) to examine the variation of the internal energy during collisions with a rare bath gas. This was accomplished by recording the vibrational and rotational energy of propane after each atom-atom encounter during trajectory simulations of propane + rare gas systems. This provides detailed information of the energy flow during a collision. It was found that collisions with small number of encounters transfer energy efficiently, whereas those with many encounters do not. Detailed analyses reveal that the former collisions arise from trajectories with high initial impact parameter, whereas the latter has small initial impact parameter. The reason behind this is the dependence of collision energy transfer (CET) of large polyatomic molecules on its shape. This is connected to the well-known role of rotational energy transfer (RET) as a gateway for CET.

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Section: Discussionmentioning

confidence: 56%

“…12,[14][15][16]45 In the current calculations, the equations of motion are chaotic, resulting in quasi-random atom-atom encounters and quasi-random energy flow during the collision.…”

Section: Temporal Evolution Of the Energy Distributionmentioning

confidence: 99%

Quasiclassical trajectory calculations of collisional energy transfer in propane systems: Multiple direct-encounter hard-sphere model

Linhananta

Lim

2002

Phys. Chem. Chem. Phys.

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“…[25][26][27][28][29][30] The total intramolecular potential consisted of contributions from harmonic stretches, bends, torsions and out-of-plane harmonic wags. Interactions between atoms not directly bonded to each other were assumed to be zero:…”

Section: A Intramolecular Potentialmentioning

confidence: 99%

Trajectory simulations of collisional energy transfer in highly excited benzene and hexafluorobenzene

Lenzer

Luther

Troe

et al. 1995

The Journal of Chemical Physics

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181

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A quasiclassical trajectory study of energy transfer in benzene-benzene collisions A classical trajectory study of collisional energy transfer in thermal unimolecular reactions Quasiclassical trajectory calculations of the energy transfer of highly vibrationally excited benzene and hexafluorobenzene ͑HFB͒ molecules colliding with helium, argon and xenon have been performed. Deactivation is found to be more efficient for HFB in accord with experiment. This effect is due to the greater number of low frequency vibrational modes in HFB. A correlation between the energy transfer parameters and the properties of the intramolecular potential is found. For benzene and HFB, average energies transferred per collision in the given energy range increase with energy. Besides weak collisions, more efficient ''supercollisions'' are also observed for all substrate-bath gas pairs. The histograms for vibrational energy transfer can be fitted by biexponential transition probabilities. Rotational energy transfer reveals similar trends for benzene and HFB. Cooling of rotationally hot ensembles is very efficient for both molecules. During the deactivation, the initially thermal rotational distribution heats up more strongly for argon or xenon as a collider, than for helium, leading to a quasi-steady-state in rotational energy after only a few collisions.

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“…These studies revealed that the energy transfer rate depends on the initial energy, bath temperature, and type of third-body collider. Computationally, classical trajectory calculations have been used to simulate collisions of polyatomic molecules with bath gases, revealing some fundamental mechanisms and trends of collisional energy transfer (see, e.g., [15][16][17][18][19][20][21][22] and references therein). Recent studies have demonstrated that the pressure-dependent rate constants for some unimolecular reactions can be quantitatively reproduced through master equation modeling using the energy transfer parameters obtained from classical trajectory simulations [23][24][25].…”

Section: Introductionmentioning

confidence: 99%

Collisional energy transfer in polyatomic molecules at high temperatures: Master equation analysis of vibrational relaxation of shock-heated alkanes

Matsugi

2015

Chemical Physics Letters

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Trajectory simulations of collisional energy transfer of highly vibrationally excited azulene

Cited by 74 publications

References 0 publications

Quasiclassical trajectory calculations of collisional energy transfer in propane systems: Multiple direct-encounter hard-sphere model

Quasiclassical trajectory calculations of collisional energy transfer in propane systems: Multiple direct-encounter hard-sphere model

Trajectory simulations of collisional energy transfer in highly excited benzene and hexafluorobenzene

Collisional energy transfer in polyatomic molecules at high temperatures: Master equation analysis of vibrational relaxation of shock-heated alkanes

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