화학공학소재연구정보센터
Chemical Physics Letters, Vol.667, 96-102, 2017
The complex-forming dynamics of Ne + NeH(D)(+) (v=0, 1; j=0) reactions
The quasi-classical trajectory method has been employed to investigate the dynamics of the title reactions based on an accurate potential energy surface. The agreement between the QCT and quantum wave packet results is good for the integral cross sections and the reaction probabilities. The influences of the collision energy on the average lifetime of the complex-forming are also predicted. The polarization dependent differential cross sections of the title reactions are also calculated to uncover the reaction mechanism. The calculated results indicated that the collision energies play an important role in the complex-forming dynamics of the title reactions. (C) 2016 Elsevier B.V. All rights reserved.