On the determination of Lennard-Jones parameters for polyatomic molecules
Huangrui Mo, Xiaoqing You, Kai Luo, Struan H. Robertson
Abstract
are predicted and reported. Three-dimensional parametric surfaces are constructed to quantitatively depict molecular anisotropy. Algorithmic complexity analysis and numerical experiments demonstrate that the iterative search algorithm is robust and efficient. By using the latest experimental diffusion data, it is found that the proposed orientation-averaging rule improves the prediction of cross-interaction Lennard-Jones parameters for polyatomic molecules, including for long-chain molecules that challenge the consistency of previous methods. By introducing characteristic variables, the present study shows a new route to determining effective Lennard-Jones parameters for polyatomic molecules.