Quasiclassical trajectory simulations of collisional vibrationally excited HgBr(B 2Σ). II. Dependence on rotational excitation

Abstract

The collisional deactivation of HgBr(B 2Σ) by different inert gases has been studied using quasiclassical trajectory calculations, with initial vibrational energy Evib=6452 cm−1, at different initial rotational energies in the range 0–6452 cm−1 and a temperature of 415 K for the translational energy. The effect of rotational energy on vibrational, rotational, and translational energy transfer was examined in terms of 〈ΔE〉 and 〈ΔE2〉1/2 for the inert gases (He, Ne, Ar, Kr, and Xe). The influence of mass of the collider and the interaction potential was analyzed computing trajectories using pseudo-isotopes of He and Xe. Collisional transition probabilities for vibrational, rotational, and translational degrees of freedom were obtained as a function on rotational energy. The computed transition probabilities became broader as the mass of collider and rotational energy increases and show a double exponential behavior for all gases.