Abstract
Chemical dynamics simulations are performed to study the unimolecular dissociation of C6H6–C6Cl6 (Bz-HCB) complex at a temperature range of 1000–2000 K. The intramolecular and intermolecular potential energy parameters are optimized to reproduce the experimental frequencies, equilibrium energy and the minimum energy geometry of the complex. The microcanonical and canonical rate constants are fit to the harmonic classical Rice–Ramsperger–Kassel–Marcus (RRKM) and transition state theory (TST) equations, respectively. The role of anharmonicity on the dissociation of the complex is examined by considering the modified TST equation with the inclusion of an exponential anharmonic correction. The requirement of such a correction in analyzing the dissociation dynamics of Bz-HCB complex is validated by a Monte Carlo based calculation.
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