Structures, binding energies, temperature effects, infrared spectroscopy of [Mg(NH3)n = 1−10]+ clusters from DFT and MP2 investigations

다국어 초록 (Multilingual Abstract)

The possible isomers of [Mg(NH3)n = 1 − 10]+ clusters have been investigated using both M06‐2X/6‐31++G(d,p) and MP2/6‐31++G(d,p) levels of theory. The isomeric distribution for each n size has been studied as a function of temperatures ranging from 25 to 400 K. To the best of our knowledge, for clusters size n > 6, this is the first theoretical study available in the literature. From the calculated values in the considered clusters and using a fitting procedure, we have evaluated the binding energies (−14.0 kcal/mol), clustering energies (−10.1 kcal/mol), clustering free energies (−2.8 kcal/mol), and clustering enthalpies (−10.3 kcal/mol). On the basis of our structural and infrared (IR) spectroscopy outcomes, we find that the first solvation shell can hold up to six ammonia molecules. © 2019 Wiley Periodicals, Inc.
The geometrical, energetic, and spectroscopic properties of the [Mg(NH3)
n = 1–10]+ clusters have been investigated using both M06‐2X and MP2 levels of theory. The isomeric distribution for each n size has been studied as a function of temperatures ranging from 25 to 400 K.