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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab initio and analytic intermolecular potentials for Ar-CF4
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Ab initio and analytic intermolecular potentials for Ar-CF4

机译：Ar-CF4的从头算和分子间分析势

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摘要

Ab initio calculations at the CCSD(T) level of theory were performed to characterize the Ar + CF4 intermolecular potential. Potential energy curves were calculated with the aug-cc-pVTZ basis set, and with and without a correction for basis set superposition error (BSSE). Additional calculations were performed with other correlation consistent basis sets to extrapolate the Ar-CF4 potential energy minimum to the complete basis set (CBS) limit. Both the size of the basis set and BSSE have substantial effects on the Ar + CF4 potential. Calculations with the aug-cc-pVTZ basis set, and with a BSSE correction, appear to give a good representation of the BSSE corrected potential at the CBS limit. In addition, MP2 theory is found to give potential energies in very good agreement with those determined by the much higher level CCSD(T) theory. Two model analytic potential energy functions were determined for Ar + CF4. One is a fit to the aug-ccpVTZ calculations with a BSSE correction. The second was derived by fitting an average BSSE corrected potential, which is an average of the CCSD(T)/aug-cc-pVTZ potentials with and without a BSSE correction. These analytic functions are written as a sum of two-body potentials and excellent fits to the ab initio potentials are obtained by representing each two-body interaction as a Buckingham potential.
机译：在CCSD（T）的理论水平上进行了从头算的计算，以表征Ar + CF4的分子间电势。势能曲线是使用aug-cc-pVTZ基集计算的，并带有和不带有基集叠加误差（BSSE）的校正。使用其他相关一致的基础集执行了其他计算，以将Ar-CF4势能最小值推算到完整的基础集（CBS）极限。基集的大小和BSSE都对Ar + CF4电位产生重大影响。使用aug-cc-pVTZ基集和BSSE校正进行的计算似乎可以很好地表示CBS极限处的BSSE校正电势。此外，发现MP2理论所提供的势能与更高级别的CCSD（T）理论所确定的势能非常吻合。确定了Ar + CF4的两个模型分析势能函数。一种方法是通过BSSE校正拟合aug-ccpVTZ计算。第二个是通过拟合平均BSSE校正电势得出的，该平均电势是具有和不具有BSSE校正的CCSD（T）/ aug-cc-pVTZ电势的平均值。这些分析函数被写为两体势的总和，并且通过将每个两体相互作用表示为白金汉势来获得与从头算势的极佳拟合。

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