An anisotropic intermolecular potential of the HeNO complex has been obtained by utilizing the Huxley analytic function to fit the intermolecular energy data,which have been calculated at the theoretical level of the RCCSD(T)/aug-cc-pVTZ+bf.

• 首先用Huxley势函数拟合在RCCSD(T)/aug-cc-pVTZ+bf理论水平下计算的He-NO相互作用能数据,从而得到了He原子与NO分子相互作用各向异性势;