Department of Chemistry, University of Calcutta, 92 A. P. C. Ray Road, Kolkata 700 009, India.
J Comput Chem. 2010 Jul 30;31(10):2001-7. doi: 10.1002/jcc.21484.
This study emphasizes on the performance of six newly developed double-hybrid density functionals (DHDF) in explaining the potential energy curves of different carbondioxide rare-gas systems. The basis set sensitivity has also been explored with the use of three basis sets. Our results suggest that for lighter He/Ne-CO(2) complexes, proper choice of DHDF and basis set lead to results those matches exactly with earlier calculations and also with the experiment. On the other hand, for heavier Ar/Kr-CO(2) complexes although the equilibrium separation distance matches exactly with earlier observations, the interaction energy values lie far apart. The overall investigation emphasizes on the fact that one has to tune the methods and basis sets properly to achieve good and satisfactory results.
本研究强调了六种新开发的双杂化密度泛函（DHDF）在解释不同二氧化碳稀有气体系统势能曲线方面的性能。还使用三种基组探索了基组敏感性。我们的结果表明，对于较轻的 He/Ne-CO2 配合物，适当选择 DHDF 和基组可以得到与早期计算和实验完全一致的结果。另一方面，对于较重的 Ar/Kr-CO2 配合物，尽管平衡分离距离与早期观测完全一致，但相互作用能值却相差甚远。总的来说，这一研究强调了一个事实，即要获得良好和令人满意的结果，必须正确调整方法和基组。
