Quasi-classical trajectory study of the reaction dynamics of calcium ground state and metastable atoms with CH2Cl2

Abstract

The dynamics properties of the Ca(1S0,3P) + CH2Cl2 reaction system have been calculated by means of the quasi-classical trajectory method based on the extended London–Eyring–Polanyi–Sato potential energy surface. By the calculations, the vibrational distribution, reaction cross section, rotational alignment, and reaction rate constant are obtained. The peak location of vibrational quantum numbers is at ν = 0 when the collision energy is 2.302 kcal/mol, whether the calcium atom is at the ground state or metastable state. The product vibrational distribution agrees well with the experiment value in Han, K. L.; He, G. Z.; Lou, N. Q. Chem. Phys. Lett. 1991, 178, 528. The cross section thoroughly decreases with the increase of the collision energy. The rotational alignment of the product greatly deviates from –0.5. The reaction rate constant increases with rising temperature.