Theoretical study of the Ar-, Kr-, and Xe-CH4, -CF4 intermolecular potential-energy surfaces

被引:49
作者
Alexander, William A. [1 ]
Troya, Diego [1 ]
机构
[1] Virginia Tech, Dept Chem, Blacksburg, VA 24061 USA
关键词
D O I
10.1021/jp063398f
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We present a theoretical study of the intermolecular potentials for the Ar, Kr, and Xe-CH4., -CF4 systems. The potential-energy surfaces of these systems have been calculated utilizing second-order Moller-Plesset perturbation theory and coupled-cluster theory in combination with correlation-consistent basis sets (aug-ccpvnz; n = d, t, q). The calculations show that the stabilizing interactions between the rare gases and the molecules are slightly larger for CF4 than for CH4. Moreover, the rare-gas-CX4 ( X = H, F) potentials are more attractive for Xe than for Kr and Ar. Our highest quality ab initio data (focal-point-CCSD(T) extrapolated to the complete basis set limit) have been used to develop pairwise analytical potentials for rare-gas-hydrocarbon (-fluorocarbon) systems. These potentials can be applied in classical-trajectory studies of rare gases interacting with hydrocarbon surfaces.
引用
收藏
页码:10834 / 10843
页数:10
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