A simple theoretical model for the van der Waals potential at intermediate distances. III. Anisotropic potentials of Ar–H2, Kr–H2, and Xe–H2
A simple theoretical model for the van der Waals potential at intermediate distances. III. Anisotropic potentials of Ar–H2, Kr–H2, and Xe–H2
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DOI：
10.1063/1.435678
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发表时间：
1978-06
影响因子：
4.4
通讯作者：
K. Tang;J. Toennies
中科院分区：
文献类型：
--
作者：
K. Tang;J. Toennies
A simple model proposed in an earlier paper [J. Chem. Phys. 66, 1496 (1977)] is applied to the prediction of the radial V0(R) and anisotropic parts v2(R) of the van der Waals potentials, V (R,γ) =v0(R)+v2(R) P2 (cosγ), where R is the distance between centers of mass and γ is the angle between R and the molecular axis, for He–H2 and Ne–H2. All the parameters used in the model are derived either from ab initio SCF data on the repulsive potential calculated by Hariharan and Kutzelnigg or from perturbation calculations of Meyer of the long range dispersion terms and their angular dependence. The predicted v0 and v2 radial dependences for He–H2 are compared with several of the latest ab initio CI‐type calculations. For Ne–H2, for which ab initio potentials are not available in the potential well region the results are compared with the most reliable experiments. In addition the predicted potentials are used to calculate the orientation dependence of total integral cross sections for direct comparison with meas...
