On the intramolecular vibrational energy redistribution dynamics of aromatic complexes: A comparative study on C6H6-C6H5Cl, C6H6-C6H3Cl3, C6H6-C6Cl6 and C6H6-C6H5F, C6H6-C6H3F3, C6H6-C6F6.

Chemical dynamics Simulation studies on benzene dimer (Bz2) and benzene-hexachlorobenzene (Bz-HCB) as performed in the past suggest that the coupling between the monomeric (intramolecular) vibrational modes and modes generated due to the association of two monomers (intermolecular) has to be neither strong nor weak for a fast dissociation of the complex. To find the optimum coupling, four complexes are taken into consideration in this work, namely, benzene-monofluorobenzene, benzene-monochlorobenzene, benzene-trifluorobenzene (Bz-TFB), and benzene-trichlorobenzene. Bz-TFB has the highest rate of dissociation among all seven complexes, including Bz2, Bz-HCB, and Bz-HFB (HFB stands for hexafluorobenzene).

An advanced bath model to simulate association followed by ensuing dissociation dynamics of benzene + benzene system: a comparative study of gas and condensed phase results.

The role of the environment (N molecules) on the association followed by the ensuing dissociation reaction of benzene + benzene system is studied here with the help of a new code setup. Chemical dynamics simulations are performed to investigate this reaction in vacuum as well as in a bath of 1000 N molecules, equilibrated at 300 K. Bath densities of 20 and 324 kg m are considered with a few results from the latter density.

Dynamical Behavior of Aromatic Trimer Complexes in Unimolecular Dissociation Reaction at High Temperatures. Case Studies on CH-CF-CH and CH Trimer Complexes.

The intramolecular vibrational energy redistribution (IVR) dynamics during unimolecular dissociation of aromatic trimers at high temperatures is the primary interest of this study. Chemical dynamics simulations are performed for the unimolecular dissociation of benzene-hexafluorobenzene-benzene (Bz-HFB-Bz) and benzene trimer (Bz-trimer) complexes at a temperature range of 1000-2000 K. Partial dissociation of both the complexes is observed, which leads to a dimer and a monomer in the dynamics.

Unimolecular Dissociation of CH-CCl Complex and Effect of Mode-Mode Coupling.

The unimolecular dissociation dynamics of the CH-CCl (Bz-HCB) complex is studied with initial excitation of all vibrational modes for a temperature range of 1000-2000 K and with mode-specific excitations at 1500 K. The results are compared with those of the CH-CF [Bz- HFB] complex. When all modes of Bz-HCB are initially excited, the rate of dissociation is slower with respect to Bz-HFB.

A Competition between Dissociation Pathway and Energy Transfer Pathway: Unimolecular Dissociation of a Benzene-Hexafluorobenzene Complex in Nitrogen Bath.

The unimolecular dissociation of a benzene-hexafluorobenzene complex at 1000, 1500, and 2000 K is studied inside a bath of 1000 N molecules kept at 300 K using chemical dynamics simulation. Three bath densities of 20, 324, and 750 kg/m are considered. The dissociation dynamics of the complex at a 20 kg/m bath density is found to be similar to that in the gas phase, whereas the dynamics is drastically different at higher bath densities.

Chemical Dynamics Simulations on Association and Ensuing Dissociation of a Benzene-Hexafluorobenzene Molecular System.

Chemical dynamics simulations are performed to study the association of benzene (Bz) and hexafluorobenzene (HFB) followed by the ensuing dissociation of the Bz-HFB complex. The calculations are done for 1000, 1500, and 2000 K with an impact parameter ( b) range of 0-10 Å at each temperature. Almost no complexes are observed to form at b = 8 and 10 Å.

A Better Understanding of the Unimolecular Dissociation Dynamics of Weakly Bound Aromatic Compounds at High Temperature: A Study on CH-CF and Comparison with CH Dimer.

Chemical dynamics simulations are performed to study the unimolecular dissociation of the benzene (Bz)-hexafluorobenzene (HFB) complex at five different temperatures ranging from 1000 to 2000 K, and the results are compared with that of the Bz dimer at common simulation temperatures. Bz-HFB, in comparison with Bz dimer, possesses a much attractive intermolecular interaction, a very different equilibrium geometry, and a lower average quantum vibrational excitation energy at a given temperature. Six low-frequency modes of Bz-HFB are formed by Bz + HFB association which are weakly coupled with the vibrational modes of Bz and HFB.