IFIC (CSIC-Universidad de Valencia), Apartado Postal 22085, E-46.071-Valencia, Spain.
J Chem Phys. 2012 Feb 7;136(5):054301. doi: 10.1063/1.3675919.
Within the diffusion Monte Carlo approach, we have determined the structure of isotopically pure and mixed helium droplets doped with one magnesium atom. For pure (4)He clusters, our results confirm those of Mella et al. [J. Chem. Phys. 123, 054328 (2005)] that the impurity experiences a transition from a surface to a bulk location as the number of helium atoms in the droplet increases. Contrarily, for pure (3)He clusters Mg resides in the bulk of the droplet due to the smaller surface tension of this isotope. Results for mixed droplets are presented. We have also obtained the absorption spectrum of Mg around the 3s3p (1)P(1) ← 3s(2) (1)S(0) transition.
在扩散蒙特卡罗方法中，我们确定了掺杂有一个镁原子的同位素纯和混合氦液滴的结构。对于纯（4）He 团簇，我们的结果证实了 Mella 等人的结果[J. Chem. Phys. 123, 054328（2005）]，即随着液滴中氦原子数的增加，杂质经历了从表面到体相的转变。相反，对于纯（3）He 团簇，由于这种同位素的表面张力较小，Mg 位于液滴的体相。呈现了混合液滴的结果。我们还获得了 Mg 在 3s3p (1)P(1) ← 3s(2) (1)S(0)跃迁周围的吸收光谱。
