Abstract:

The dynamics of Ca+CD₃I→CaI+CD₃reaction was studied by means of quasi-classical trajectory calculations based on a constructed extended Lond-Eyring-Polanyi-Sato(LEPS) potential energy surface. Calculated results show that due to the deuterium isotopic effect, the vibrational population of the product CaI moves to lower population, and the cross-section changes slightly in the areas of the low collision energies and high collision energies, corresponding to the non-deuterium case. Meanwhile, the mass combination factor increment causes the value of product rotation decrease and the alignment of product rotational increase. The product angle distribution is not effected significantly by the isotopic effect.

Key words: Quasi-classical trajectory method, Extended Lond-Eyring-Polanyi-Sato potential energy surface, Isotopic effect