Abstract: The dynamics of the reaction Ca+CH₂Cl₂ was studied with quasi-classical trajectory calculation based on a constructed extended-LEPS potential energy surface at the first. The calculated results show that the product CaCl vibrational population peaks are located at ν=0 with collision energy E_col=9.632 kJ/mol. This product state distribution agrees well with experiment data. The cross-section decreases rapidly in the beginning and slowly in the end with the collision energy increasing, and 〈P₂(J’·K)〉 values deviated slightly from -0.5 and collision energies in the range from 6.276 to 86.684 kJ/mol were obtained.

Key words: Quasi-classical trajectory method, Extended Lond-Eyring-Polanyi-Sato potential energy surface, Product vibrational population, Rotational alignment, Cross-section