화학공학소재연구정보센터
Journal of Chemical Physics, Vol.106, No.17, 6813-6819, 1997
Extended Diffusion-Theory of Reorientation of Symmetrical-Top Molecules with Internal-Rotation
The extended diffusion (ED) theory for the reorientational dynamics of a symmetric top molecule with internal rotation is reinvestigated. Based on a unified ED picture, we express, by using the convolution theorem of the Laplace transform, the reorientational correlation time with overall and internal free rotor correlation functions. In this work, Bull’s "equal angular momentum correlation time assumption" for both overall and internal rotations is removed. Limiting expressions, for diffusion limit of the overall rotation, are derived and shown to reduce to the results of previous works. As an application, our numerical calculations are compared with experiments on C-13 nuclear-magnetic-resonance dipolar relaxation times of toluene. Angular momentum correlation times, thus obtained from the comparison, show that our calculations agree with the previous work of Chung et al.