Lim Ivan S, Schwerdtfeger Peter, Söhnel Tilo, Stoll Hermann
Theoretical and Computational Chemistry Research Center (TCCRC), Institute of Fundamental Sciences, Massey University (Albany Campus), Private Bag 102904, North Shore MSC, Auckland, New Zealand.
J Chem Phys. 2005 Apr 1;122(13):134307. doi: 10.1063/1.1869979.
The newly adjusted energy-consistent nine-valence-electron pseudopotentials for K to Fr are used to calculate spectroscopic properties for the neutral and positively charged alkali dimers using coupled cluster and density functional theory. For the neutral dimers the static dipole polarizability was calculated. The coupled cluster results are all in excellent agreement with experimental values. The density functionals used can give quite different spectroscopic properties especially for the dipole polarizability, with the Perdew-Wang PW91 functional performing best.
新调整的钾到钫的九价电子能量一致赝势被用于使用耦合簇和密度泛函理论计算中性和带正电的碱金属二聚体的光谱性质。对于中性二聚体，计算了静态偶极极化率。耦合簇结果与实验值都非常吻合。所使用的密度泛函可以给出相当不同的光谱性质，特别是对于偶极极化率，其中佩德韦-王PW91泛函表现最佳。
