Quasi-classical trajectory study of the reaction dynamics of Ca( 1S 0, 3P) atoms with CHCl 3

Abstract

The reaction dynamics of the Ca( 1S 0, 3P) + CHCl 3 → CaCl + CHCl 2 has been studied by means of quasi-classical trajectory (QCT) calculation based on a constructed extended London–Eyring–Polanyi–Sato (LEPS) potential energy surface (PES). The vibrational distribution, reaction cross-section and rotational alignment are all obtained, which are under detailed discussion for product CaCl. The calculated results show that the product CaCl vibrational population peaks are located at ν = 13 (for the ground state) and ν = 12 (for the excited states) at collision energy 2.302 kcal/mol. This product vibrational distribution agrees well with the experimental one in Ref. [K.L. Han, G.Z. He, N.Q. Lou, Chem. Phys. Lett. 178 (1991) 528]. The cross-section decreases thoroughly with the increasing of the collision energy at the range from 1.5 kcal/mol to 20.6 kcal/mol. We have obtained 〈 P 2 ( J ′ · K ) 〉 values deviating much from −0.5 and changing interestingly with collision energies.