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.
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- 首先用Huxley勢函數擬合在RCCSD(T)/aug-cc-pVTZ+bf理論水平下計算的He-NO相互作用能數據,從而得到了He原子與NO分子相互作用各向異性勢;