화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.108, No.14, 2567-2575, 2004
Rotamer dynamics of substituted simple alkanes. 1. A classical trajectory study of collisional orientation and alignment of 1-bromo-2-chloroethane with argon
The 1-bromo-2-chloroethane molecule could exist in T, G, and G' rotamer forms. The collisional orientation and alignment of these rotamers in colliding with the Ar atom were studied by classical trajectory method. With the initial translational collision energies and rotational energies being selected in the main energy range covered by room temperatures to around 1000 K, the collisional orientation and alignment moments of the rotamers of the title molecule were calculated as a function of the impact parameter and the rotational angular momentum along the molecular z axis. As far as the collisional orientation and alignment behaviors are concerned, the calculations show that there are similarities as well as differences between these rotamers. Following the generally accepted physical models developed for the collisional alignment of diatomic molecules, model mechanisms for the collisional orientation and alignment of the present system were proposed and discussed.